Entering Link 1 = C:\G09W\l1.exe PID= 5676. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 05-Feb-2014 ****************************************** %chk=F:\CompPHYS\Aditional part1\JG_Cope_OPT_HF3-21G_anti4.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.53674 -0.60939 -1.84931 C 1.43916 -0.68381 -0.60364 H 0.65041 0.1956 -2.54499 C 1.06239 -1.92268 0.22993 H 2.4623 -0.75658 -0.90827 H 1.30483 0.19803 -0.0127 C 1.96481 -1.9971 1.47559 H 0.03925 -1.84991 0.53455 H 1.19673 -2.80452 -0.36102 H 3.02916 -1.98112 1.36689 C -0.40138 -1.56346 -2.0644 H -1.02839 -1.51175 -2.92989 H -0.51506 -2.36845 -1.36872 C 1.41091 -2.08283 2.70946 H 0.34657 -2.09881 2.81816 H 2.03793 -2.13453 3.57495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(2,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(2,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,7,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,7,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 179.51 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -60.49 estimate D2E/DX2 ! ! D3 D(3,1,2,6) 59.51 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -0.49 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 119.51 estimate D2E/DX2 ! ! D6 D(11,1,2,6) -120.49 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,4,7) -180.0 estimate D2E/DX2 ! ! D12 D(1,2,4,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,2,4,9) 60.0 estimate D2E/DX2 ! ! D14 D(5,2,4,7) 60.0 estimate D2E/DX2 ! ! D15 D(5,2,4,8) 180.0 estimate D2E/DX2 ! ! D16 D(5,2,4,9) -60.0 estimate D2E/DX2 ! ! D17 D(6,2,4,7) -60.0 estimate D2E/DX2 ! ! D18 D(6,2,4,8) 60.0 estimate D2E/DX2 ! ! D19 D(6,2,4,9) -180.0 estimate D2E/DX2 ! ! D20 D(2,4,7,10) -54.25 estimate D2E/DX2 ! ! D21 D(2,4,7,14) 125.75 estimate D2E/DX2 ! ! D22 D(8,4,7,10) -174.25 estimate D2E/DX2 ! ! D23 D(8,4,7,14) 5.75 estimate D2E/DX2 ! ! D24 D(9,4,7,10) 65.75 estimate D2E/DX2 ! ! D25 D(9,4,7,14) -114.25 estimate D2E/DX2 ! ! D26 D(4,7,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(4,7,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(10,7,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(10,7,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536737 -0.609392 -1.849311 2 6 0 1.439164 -0.683811 -0.603644 3 1 0 0.650415 0.195601 -2.544987 4 6 0 1.062387 -1.922679 0.229928 5 1 0 2.462302 -0.756580 -0.908265 6 1 0 1.304825 0.198026 -0.012697 7 6 0 1.964814 -1.997098 1.475595 8 1 0 0.039249 -1.849910 0.534549 9 1 0 1.196726 -2.804516 -0.361019 10 1 0 3.029159 -1.981116 1.366894 11 6 0 -0.401377 -1.563461 -2.064396 12 1 0 -1.028390 -1.511754 -2.929891 13 1 0 -0.515055 -2.368454 -1.368721 14 6 0 1.410914 -2.082827 2.709455 15 1 0 0.346569 -2.098808 2.818156 16 1 0 2.037925 -2.134535 3.574951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 C 2.514809 1.540000 3.515250 0.000000 5 H 2.148263 1.070000 2.620771 2.148263 0.000000 6 H 2.148263 1.070000 2.615482 2.148263 1.747303 7 C 3.875582 2.514809 4.764520 1.540000 2.732978 8 H 2.732978 2.148263 3.747155 1.070000 3.024610 9 H 2.732978 2.148263 3.750849 1.070000 2.468846 10 H 4.293923 2.845014 5.069451 2.272510 2.645216 11 C 1.355200 2.509019 2.105120 2.745099 3.191920 12 H 2.105120 3.490808 2.425200 3.811124 4.103923 13 H 2.105120 2.691159 3.052261 2.289698 3.416842 14 C 4.870067 3.596481 5.777435 2.509019 3.994027 15 H 4.903037 3.860660 5.841226 2.691159 4.490447 16 H 5.831145 4.463606 6.693904 3.490808 4.709361 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.468846 2.148263 0.000000 9 H 3.024610 2.148263 1.747303 0.000000 10 H 3.102460 1.070000 3.106376 2.649808 0.000000 11 C 3.197410 4.280005 2.651550 2.644928 4.869987 12 H 4.108194 5.348190 3.640954 3.636135 5.928437 13 H 3.426015 3.791806 2.049043 2.033668 4.493893 14 C 3.552979 1.355200 2.581847 3.161411 2.105120 15 H 3.769274 2.105120 2.317597 3.365701 3.052261 16 H 4.341601 2.105120 3.649625 4.080239 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.132621 6.170783 4.519122 0.000000 15 H 4.968434 5.939292 4.283111 1.070000 0.000000 16 H 6.170783 7.218249 5.568871 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031737 0.430668 -0.206192 2 6 0 0.574789 0.921697 -0.117913 3 1 0 2.810822 1.112841 -0.475574 4 6 0 -0.340174 -0.253546 0.273554 5 1 0 0.502146 1.691854 0.621331 6 1 0 0.270858 1.309275 -1.067812 7 6 0 -1.797122 0.237483 0.361834 8 1 0 -0.267531 -1.023703 -0.465690 9 1 0 -0.036243 -0.641124 1.223454 10 1 0 -2.043640 1.071987 0.984516 11 6 0 2.327107 -0.865439 0.057306 12 1 0 3.339402 -1.206609 -0.004033 13 1 0 1.548022 -1.547612 0.326688 14 6 0 -2.767010 -0.387344 -0.349133 15 1 0 -2.520492 -1.221847 -0.971816 16 1 0 -3.779305 -0.046175 -0.287795 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3588242 1.6420041 1.5037737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1942382510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.678312108 A.U. after 12 cycles Convg = 0.5500D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17835 -11.17773 -11.16713 -11.16526 -11.16011 Alpha occ. eigenvalues -- -11.15862 -1.09884 -1.04003 -0.96338 -0.87405 Alpha occ. eigenvalues -- -0.76721 -0.74201 -0.65968 -0.64015 -0.60355 Alpha occ. eigenvalues -- -0.58955 -0.55437 -0.51092 -0.50533 -0.48894 Alpha occ. eigenvalues -- -0.46350 -0.35773 -0.35015 Alpha virt. eigenvalues -- 0.18308 0.18523 0.28825 0.29240 0.30708 Alpha virt. eigenvalues -- 0.31978 0.32948 0.35461 0.36899 0.38237 Alpha virt. eigenvalues -- 0.38737 0.40464 0.41633 0.50244 0.52360 Alpha virt. eigenvalues -- 0.58108 0.59184 0.88349 0.91985 0.93952 Alpha virt. eigenvalues -- 0.97525 0.98205 0.99778 1.02369 1.07088 Alpha virt. eigenvalues -- 1.07580 1.09245 1.10135 1.11535 1.13210 Alpha virt. eigenvalues -- 1.17349 1.20420 1.29932 1.33615 1.33878 Alpha virt. eigenvalues -- 1.37908 1.39529 1.39679 1.40983 1.42953 Alpha virt. eigenvalues -- 1.45086 1.54543 1.62361 1.62920 1.70354 Alpha virt. eigenvalues -- 1.75618 1.77833 2.00747 2.06290 2.20376 Alpha virt. eigenvalues -- 2.63291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265863 0.275224 0.401686 -0.075510 -0.045668 -0.044201 2 C 0.275224 5.453701 -0.031491 0.241663 0.384365 0.381839 3 H 0.401686 -0.031491 0.445615 0.002041 -0.000521 -0.000523 4 C -0.075510 0.241663 0.002041 5.464211 -0.044679 -0.043207 5 H -0.045668 0.384365 -0.000521 -0.044679 0.504958 -0.025064 6 H -0.044201 0.381839 -0.000523 -0.043207 -0.025064 0.493214 7 C 0.004353 -0.085664 -0.000028 0.290477 -0.000641 0.000415 8 H 0.000419 -0.044440 -0.000015 0.393048 0.003189 -0.002061 9 H 0.000763 -0.048925 -0.000020 0.384570 -0.002181 0.003393 10 H -0.000017 -0.000827 0.000000 -0.032024 0.001249 0.000253 11 C 0.536048 -0.079450 -0.040150 -0.020248 0.001252 0.001187 12 H -0.049042 0.002656 -0.001505 0.000220 -0.000052 -0.000050 13 H -0.052206 -0.003525 0.001801 -0.002941 0.000094 0.000098 14 C -0.000057 0.001859 0.000000 -0.085876 0.000118 0.000577 15 H -0.000003 0.000073 0.000000 -0.001912 0.000000 0.000038 16 H 0.000001 -0.000079 0.000000 0.002788 0.000001 -0.000006 7 8 9 10 11 12 1 C 0.004353 0.000419 0.000763 -0.000017 0.536048 -0.049042 2 C -0.085664 -0.044440 -0.048925 -0.000827 -0.079450 0.002656 3 H -0.000028 -0.000015 -0.000020 0.000000 -0.040150 -0.001505 4 C 0.290477 0.393048 0.384570 -0.032024 -0.020248 0.000220 5 H -0.000641 0.003189 -0.002181 0.001249 0.001252 -0.000052 6 H 0.000415 -0.002061 0.003393 0.000253 0.001187 -0.000050 7 C 5.262340 -0.044428 -0.045064 0.396940 0.000344 -0.000002 8 H -0.044428 0.485796 -0.025248 0.001664 -0.001090 0.000006 9 H -0.045064 -0.025248 0.501034 0.000221 -0.001743 0.000007 10 H 0.396940 0.001664 0.000221 0.447703 -0.000004 0.000000 11 C 0.000344 -0.001090 -0.001743 -0.000004 5.245382 0.394440 12 H -0.000002 0.000006 0.000007 0.000000 0.394440 0.459347 13 H 0.000389 -0.001002 -0.000817 -0.000003 0.402336 -0.018992 14 C 0.539706 0.001017 0.000441 -0.038472 -0.000004 0.000000 15 H -0.053659 0.002067 0.000127 0.001988 -0.000002 0.000000 16 H -0.051512 0.000095 -0.000062 -0.001257 0.000000 0.000000 13 14 15 16 1 C -0.052206 -0.000057 -0.000003 0.000001 2 C -0.003525 0.001859 0.000073 -0.000079 3 H 0.001801 0.000000 0.000000 0.000000 4 C -0.002941 -0.085876 -0.001912 0.002788 5 H 0.000094 0.000118 0.000000 0.000001 6 H 0.000098 0.000577 0.000038 -0.000006 7 C 0.000389 0.539706 -0.053659 -0.051512 8 H -0.001002 0.001017 0.002067 0.000095 9 H -0.000817 0.000441 0.000127 -0.000062 10 H -0.000003 -0.038472 0.001988 -0.001257 11 C 0.402336 -0.000004 -0.000002 0.000000 12 H -0.018992 0.000000 0.000000 0.000000 13 H 0.458716 -0.000017 -0.000001 0.000000 14 C -0.000017 5.212338 0.399863 0.393186 15 H -0.000001 0.399863 0.462699 -0.018931 16 H 0.000000 0.393186 -0.018931 0.466142 Mulliken atomic charges: 1 1 C -0.217650 2 C -0.446979 3 H 0.223110 4 C -0.472620 5 H 0.223581 6 H 0.234099 7 C -0.213966 8 H 0.230982 9 H 0.233506 10 H 0.222586 11 C -0.438297 12 H 0.212967 13 H 0.216070 14 C -0.424678 15 H 0.207654 16 H 0.209634 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005460 2 C 0.010701 4 C -0.008132 7 C 0.008620 11 C -0.009259 14 C -0.007391 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 822.3016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0846 Y= 0.3175 Z= 0.0481 Tot= 0.3321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5667 YY= -37.5960 ZZ= -40.8650 XY= -0.1177 XZ= -0.2498 YZ= 0.9186 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4425 YY= 1.4133 ZZ= -1.8558 XY= -0.1177 XZ= -0.2498 YZ= 0.9186 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4808 YYY= 0.0872 ZZZ= 0.6666 XYY= 2.4863 XXY= 2.8622 XXZ= -3.5286 XZZ= -2.2700 YZZ= 1.0879 YYZ= 0.1279 XYZ= -5.3566 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -842.2944 YYYY= -161.0035 ZZZZ= -77.7478 XXXY= -9.7510 XXXZ= -2.4475 YYYX= -0.1372 YYYZ= 2.7837 ZZZX= -0.0361 ZZZY= 0.9746 XXYY= -173.0881 XXZZ= -178.8175 YYZZ= -37.8251 XXYZ= 5.6303 YYXZ= 0.8515 ZZXY= 1.8542 N-N= 2.161942382510D+02 E-N=-9.704547157124D+02 KE= 2.311427611073D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026931939 -0.040898611 0.006917082 2 6 -0.023318753 -0.009322002 -0.019843830 3 1 0.002654678 0.003304972 0.000079754 4 6 0.035012508 0.012311885 0.021598646 5 1 0.011084271 0.001898183 -0.002380690 6 1 0.001233242 0.008963416 0.005876716 7 6 -0.043894324 -0.005870973 0.037388332 8 1 -0.006170705 -0.001184242 0.004773320 9 1 0.001925929 -0.008140317 -0.004576591 10 1 0.002579846 -0.000093929 -0.004484524 11 6 0.031838250 0.039960146 -0.000488381 12 1 -0.003159086 -0.003575888 -0.000315831 13 1 -0.007364427 -0.000733475 -0.008852873 14 6 0.028890416 0.003935604 -0.045533256 15 1 -0.001307023 -0.000288862 0.004947194 16 1 -0.003072884 -0.000265906 0.004894931 ------------------------------------------------------------------- Cartesian Forces: Max 0.045533256 RMS 0.017600727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042727345 RMS 0.012095264 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 795429 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.29232920D-02 EMin= 2.36824043D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.892 Iteration 1 RMS(Cart)= 0.20886850 RMS(Int)= 0.01276629 Iteration 2 RMS(Cart)= 0.02131847 RMS(Int)= 0.00044303 Iteration 3 RMS(Cart)= 0.00032866 RMS(Int)= 0.00042492 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00042492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00379 0.00000 0.01064 0.01064 2.92082 R2 2.02201 0.00272 0.00000 0.00598 0.00598 2.02799 R3 2.56096 -0.03832 0.00000 -0.05974 -0.05974 2.50122 R4 2.91018 0.00655 0.00000 0.01836 0.01836 2.92854 R5 2.02201 0.01115 0.00000 0.02454 0.02454 2.04655 R6 2.02201 0.01048 0.00000 0.02306 0.02306 2.04507 R7 2.91018 -0.01198 0.00000 -0.03358 -0.03358 2.87660 R8 2.02201 0.00718 0.00000 0.01580 0.01580 2.03781 R9 2.02201 0.00948 0.00000 0.02086 0.02086 2.04287 R10 2.02201 0.00302 0.00000 0.00665 0.00665 2.02866 R11 2.56096 -0.04273 0.00000 -0.06660 -0.06660 2.49435 R12 2.02201 0.00193 0.00000 0.00426 0.00426 2.02626 R13 2.02201 -0.00442 0.00000 -0.00973 -0.00973 2.01227 R14 2.02201 0.00181 0.00000 0.00398 0.00398 2.02598 R15 2.02201 0.00217 0.00000 0.00478 0.00478 2.02679 A1 2.09440 -0.02460 0.00000 -0.09035 -0.09035 2.00404 A2 2.09440 0.04261 0.00000 0.15028 0.15028 2.24467 A3 2.09440 -0.01801 0.00000 -0.05992 -0.05992 2.03447 A4 1.91063 0.04211 0.00000 0.16107 0.16041 2.07104 A5 1.91063 -0.01271 0.00000 -0.03763 -0.03902 1.87161 A6 1.91063 -0.01192 0.00000 -0.03384 -0.03475 1.87588 A7 1.91063 -0.01014 0.00000 -0.02761 -0.02852 1.88211 A8 1.91063 -0.01131 0.00000 -0.03485 -0.03572 1.87491 A9 1.91063 0.00396 0.00000 -0.02713 -0.02953 1.88110 A10 1.91063 0.00571 0.00000 0.02097 0.02099 1.93162 A11 1.91063 0.00055 0.00000 0.00872 0.00883 1.91946 A12 1.91063 -0.00111 0.00000 0.00042 0.00046 1.91110 A13 1.91063 -0.00385 0.00000 -0.02069 -0.02083 1.88980 A14 1.91063 -0.00204 0.00000 -0.00901 -0.00913 1.90151 A15 1.91063 0.00073 0.00000 -0.00041 -0.00057 1.91006 A16 2.09440 -0.01185 0.00000 -0.04644 -0.04644 2.04795 A17 2.09440 0.01525 0.00000 0.05379 0.05378 2.14818 A18 2.09440 -0.00340 0.00000 -0.00735 -0.00735 2.08704 A19 2.09440 -0.00129 0.00000 -0.00596 -0.00596 2.08844 A20 2.09440 0.01142 0.00000 0.05280 0.05280 2.14719 A21 2.09440 -0.01013 0.00000 -0.04684 -0.04684 2.04755 A22 2.09440 0.00285 0.00000 0.01318 0.01318 2.10757 A23 2.09440 0.00400 0.00000 0.01847 0.01847 2.11287 A24 2.09440 -0.00685 0.00000 -0.03165 -0.03166 2.06274 D1 3.13304 -0.00035 0.00000 -0.00294 -0.00279 3.13025 D2 -1.05575 0.00523 0.00000 0.03883 0.03821 -1.01754 D3 1.03865 -0.00499 0.00000 -0.03817 -0.03771 1.00094 D4 -0.00855 -0.00030 0.00000 -0.00208 -0.00193 -0.01048 D5 2.08584 0.00528 0.00000 0.03969 0.03907 2.12491 D6 -2.10295 -0.00495 0.00000 -0.03731 -0.03685 -2.13980 D7 3.14159 -0.00003 0.00000 -0.00062 -0.00063 3.14097 D8 0.00000 -0.00006 0.00000 -0.00104 -0.00105 -0.00105 D9 0.00000 0.00001 0.00000 0.00024 0.00024 0.00024 D10 3.14159 -0.00002 0.00000 -0.00018 -0.00018 3.14141 D11 3.14159 0.00033 0.00000 0.00336 0.00352 -3.13807 D12 -1.04720 -0.00055 0.00000 -0.00380 -0.00357 -1.05077 D13 1.04720 0.00001 0.00000 0.00130 0.00146 1.04866 D14 1.04720 -0.00368 0.00000 -0.03227 -0.03221 1.01499 D15 3.14159 -0.00456 0.00000 -0.03943 -0.03930 3.10229 D16 -1.04720 -0.00401 0.00000 -0.03433 -0.03427 -1.08147 D17 -1.04720 0.00460 0.00000 0.03921 0.03893 -1.00827 D18 1.04720 0.00372 0.00000 0.03205 0.03183 1.07903 D19 -3.14159 0.00427 0.00000 0.03715 0.03686 -3.10473 D20 -0.94684 -0.00001 0.00000 -0.00761 -0.00768 -0.95452 D21 2.19475 -0.00026 0.00000 -0.01261 -0.01264 2.18212 D22 -3.04124 -0.00182 0.00000 -0.01845 -0.01833 -3.05956 D23 0.10036 -0.00207 0.00000 -0.02346 -0.02329 0.07707 D24 1.14755 0.00089 0.00000 0.00023 0.00011 1.14767 D25 -1.99404 0.00064 0.00000 -0.00477 -0.00485 -1.99889 D26 0.00000 0.00009 0.00000 0.00188 0.00192 0.00191 D27 3.14159 0.00020 0.00000 0.00356 0.00360 -3.13800 D28 3.14159 -0.00017 0.00000 -0.00312 -0.00315 3.13844 D29 0.00000 -0.00006 0.00000 -0.00144 -0.00147 -0.00147 Item Value Threshold Converged? Maximum Force 0.042727 0.000450 NO RMS Force 0.012095 0.000300 NO Maximum Displacement 0.864405 0.001800 NO RMS Displacement 0.219426 0.001200 NO Predicted change in Energy=-1.798039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488955 -0.665173 -1.868683 2 6 0 1.328488 -0.806240 -0.578623 3 1 0 0.713484 0.201940 -2.459771 4 6 0 1.066553 -2.019128 0.349769 5 1 0 2.369799 -0.834017 -0.874861 6 1 0 1.175692 0.090064 0.008285 7 6 0 1.985480 -1.975918 1.562570 8 1 0 0.046066 -2.002984 0.697922 9 1 0 1.246525 -2.935642 -0.194530 10 1 0 3.041018 -1.907737 1.379175 11 6 0 -0.458549 -1.466418 -2.329260 12 1 0 -0.953792 -1.228031 -3.249929 13 1 0 -0.763150 -2.354110 -1.826145 14 6 0 1.541059 -2.012837 2.804909 15 1 0 0.490717 -2.077931 3.009730 16 1 0 2.218017 -1.977151 3.636038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545630 0.000000 3 H 1.073164 2.221120 0.000000 4 C 2.662394 1.549716 3.598793 0.000000 5 H 2.133955 1.082985 2.515656 2.145380 0.000000 6 H 2.136586 1.082205 2.513454 2.139443 1.749218 7 C 3.966249 2.526755 4.747658 1.522229 2.718953 8 H 2.928029 2.169417 3.908729 1.078362 3.039715 9 H 2.920912 2.165317 3.906388 1.081041 2.478189 10 H 4.313417 2.824717 4.960408 2.229483 2.585360 11 C 1.323590 2.587290 2.043064 3.131872 3.242647 12 H 2.075132 3.538727 2.334304 4.203030 4.103956 13 H 2.102875 2.885682 3.019159 2.862625 3.609846 14 C 4.976503 3.598521 5.771219 2.500582 3.951852 15 H 5.078859 3.898120 5.929829 2.722212 4.490916 16 H 5.917169 4.463816 6.646122 3.482412 4.655964 6 7 8 9 10 6 H 0.000000 7 C 2.709214 0.000000 8 H 2.476390 2.123600 0.000000 9 H 3.033323 2.134133 1.762789 0.000000 10 H 3.057776 1.073518 3.072932 2.598718 0.000000 11 C 3.249230 4.623766 3.115505 3.102091 5.118029 12 H 4.109506 5.688480 4.145576 4.134344 6.152163 13 H 3.619147 4.379655 2.673767 2.653137 4.994498 14 C 3.518067 1.319954 2.583505 3.151976 2.072109 15 H 3.765378 2.083026 2.355374 3.402087 3.031784 16 H 4.303535 2.086467 3.653842 4.066417 2.403243 11 12 13 14 15 11 C 0.000000 12 H 1.072253 0.000000 13 H 1.064850 1.825257 0.000000 14 C 5.536849 6.595549 5.183869 0.000000 15 H 5.457094 6.480145 5.003413 1.072105 0.000000 16 H 6.558173 7.618274 6.234171 1.072530 1.840104 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043422 0.439865 -0.190025 2 6 0 0.540788 0.787041 -0.087408 3 1 0 2.677054 1.259392 -0.470327 4 6 0 -0.456801 -0.334991 0.296622 5 1 0 0.444042 1.581102 0.642635 6 1 0 0.231889 1.180870 -1.046912 7 6 0 -1.880138 0.202994 0.339791 8 1 0 -0.417176 -1.128591 -0.432414 9 1 0 -0.200388 -0.727990 1.270508 10 1 0 -2.066449 1.054823 0.965983 11 6 0 2.638554 -0.723547 0.020164 12 1 0 3.701739 -0.803853 -0.093472 13 1 0 2.109418 -1.603500 0.302307 14 6 0 -2.871235 -0.324885 -0.354003 15 1 0 -2.705767 -1.173852 -0.987473 16 1 0 -3.861905 0.082737 -0.301678 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9220339 1.4697649 1.3809399 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0735525183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688057947 A.U. after 13 cycles Convg = 0.1908D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002911585 -0.012206588 0.008455564 2 6 -0.008102587 0.000125936 -0.009945900 3 1 0.004472911 0.003762331 0.002205261 4 6 0.005312577 0.004520938 -0.001567790 5 1 0.003000532 0.002724173 -0.000365851 6 1 0.001935956 0.003491425 0.000330109 7 6 -0.008865351 0.000401164 0.002254668 8 1 -0.004383365 -0.002039072 -0.001686087 9 1 -0.001760576 -0.002901392 -0.002584969 10 1 0.001592703 -0.000448260 -0.002686894 11 6 0.011264787 0.009418673 0.005510179 12 1 -0.001967021 -0.002117842 -0.000488368 13 1 -0.002163206 -0.005419129 0.002740473 14 6 0.005277923 0.001102825 -0.007814724 15 1 -0.000731544 0.000042912 0.003551526 16 1 -0.001972156 -0.000458093 0.002092804 ------------------------------------------------------------------- Cartesian Forces: Max 0.012206588 RMS 0.004704641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020699112 RMS 0.004623561 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.75D-03 DEPred=-1.80D-02 R= 5.42D-01 SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7057D-01 Trust test= 5.42D-01 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01232 0.01240 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03389 Eigenvalues --- 0.04229 0.05299 0.05392 0.08927 0.10106 Eigenvalues --- 0.12517 0.13357 0.15193 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16122 0.21177 0.22007 Eigenvalues --- 0.22032 0.26122 0.28330 0.28519 0.36095 Eigenvalues --- 0.36502 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40790 Eigenvalues --- 0.52020 0.54597 RFO step: Lambda=-3.43855634D-03 EMin= 2.36788119D-03 Quartic linear search produced a step of -0.20455. Iteration 1 RMS(Cart)= 0.06685693 RMS(Int)= 0.00095526 Iteration 2 RMS(Cart)= 0.00148067 RMS(Int)= 0.00009962 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00009961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92082 -0.02070 -0.00218 -0.05383 -0.05601 2.86481 R2 2.02799 0.00276 -0.00122 0.00770 0.00647 2.03446 R3 2.50122 -0.00895 0.01222 -0.03255 -0.02033 2.48089 R4 2.92854 -0.00430 -0.00376 -0.00639 -0.01015 2.91839 R5 2.04655 0.00292 -0.00502 0.01379 0.00877 2.05531 R6 2.04507 0.00280 -0.00472 0.01308 0.00836 2.05343 R7 2.87660 -0.00489 0.00687 -0.02340 -0.01653 2.86006 R8 2.03781 0.00357 -0.00323 0.01246 0.00923 2.04704 R9 2.04287 0.00347 -0.00427 0.01381 0.00955 2.05242 R10 2.02866 0.00200 -0.00136 0.00629 0.00493 2.03358 R11 2.49435 -0.00293 0.01362 -0.02597 -0.01235 2.48200 R12 2.02626 0.00086 -0.00087 0.00313 0.00226 2.02853 R13 2.01227 0.00643 0.00199 0.01058 0.01257 2.02484 R14 2.02598 0.00139 -0.00081 0.00418 0.00337 2.02935 R15 2.02679 0.00036 -0.00098 0.00225 0.00127 2.02806 A1 2.00404 -0.00107 0.01848 -0.03584 -0.01735 1.98669 A2 2.24467 -0.00922 -0.03074 0.00890 -0.02183 2.22284 A3 2.03447 0.01029 0.01226 0.02693 0.03919 2.07366 A4 2.07104 -0.01830 -0.03281 -0.02551 -0.05814 2.01290 A5 1.87161 0.00506 0.00798 -0.00098 0.00738 1.87898 A6 1.87588 0.00511 0.00711 0.00221 0.00970 1.88558 A7 1.88211 0.00626 0.00583 0.01430 0.02001 1.90212 A8 1.87491 0.00634 0.00731 0.01491 0.02219 1.89711 A9 1.88110 -0.00383 0.00604 -0.00390 0.00221 1.88331 A10 1.93162 -0.00203 -0.00429 0.00256 -0.00173 1.92989 A11 1.91946 -0.00016 -0.00181 -0.00133 -0.00322 1.91624 A12 1.91110 0.00028 -0.00009 -0.00452 -0.00465 1.90645 A13 1.88980 0.00232 0.00426 0.01514 0.01942 1.90922 A14 1.90151 0.00132 0.00187 0.00683 0.00872 1.91023 A15 1.91006 -0.00171 0.00012 -0.01872 -0.01869 1.89137 A16 2.04795 -0.00496 0.00950 -0.03307 -0.02358 2.02437 A17 2.14818 0.00511 -0.01100 0.03310 0.02208 2.17026 A18 2.08704 -0.00015 0.00150 0.00001 0.00150 2.08854 A19 2.08844 0.00349 0.00122 0.01549 0.01671 2.10515 A20 2.14719 -0.00130 -0.01080 0.00674 -0.00406 2.14313 A21 2.04755 -0.00219 0.00958 -0.02223 -0.01265 2.03490 A22 2.10757 0.00258 -0.00270 0.01580 0.01310 2.12068 A23 2.11287 0.00162 -0.00378 0.01245 0.00866 2.12153 A24 2.06274 -0.00420 0.00648 -0.02824 -0.02177 2.04097 D1 3.13025 0.00006 0.00057 0.00394 0.00445 3.13470 D2 -1.01754 -0.00032 -0.00782 0.00414 -0.00346 -1.02100 D3 1.00094 0.00029 0.00771 0.00023 0.00777 1.00871 D4 -0.01048 0.00006 0.00040 0.00334 0.00368 -0.00680 D5 2.12491 -0.00032 -0.00799 0.00354 -0.00423 2.12069 D6 -2.13980 0.00029 0.00754 -0.00037 0.00701 -2.13279 D7 3.14097 0.00000 0.00013 0.00035 0.00049 3.14146 D8 -0.00105 0.00003 0.00021 0.00137 0.00159 0.00054 D9 0.00024 0.00000 -0.00005 -0.00022 -0.00028 -0.00004 D10 3.14141 0.00004 0.00004 0.00079 0.00082 -3.14095 D11 -3.13807 -0.00046 -0.00072 -0.01496 -0.01569 3.12942 D12 -1.05077 0.00104 0.00073 0.00461 0.00528 -1.04549 D13 1.04866 -0.00100 -0.00030 -0.02214 -0.02243 1.02623 D14 1.01499 0.00063 0.00659 -0.00733 -0.00057 1.01442 D15 3.10229 0.00213 0.00804 0.01224 0.02040 3.12269 D16 -1.08147 0.00009 0.00701 -0.01451 -0.00731 -1.08877 D17 -1.00827 -0.00130 -0.00796 -0.01762 -0.02571 -1.03399 D18 1.07903 0.00019 -0.00651 0.00195 -0.00474 1.07428 D19 -3.10473 -0.00184 -0.00754 -0.02480 -0.03245 -3.13718 D20 -0.95452 -0.00041 0.00157 -0.02397 -0.02234 -0.97686 D21 2.18212 -0.00030 0.00258 -0.01500 -0.01242 2.16969 D22 -3.05956 -0.00045 0.00375 -0.03349 -0.02974 -3.08931 D23 0.07707 -0.00035 0.00476 -0.02452 -0.01982 0.05725 D24 1.14767 -0.00048 -0.00002 -0.02360 -0.02359 1.12407 D25 -1.99889 -0.00037 0.00099 -0.01463 -0.01367 -2.01256 D26 0.00191 -0.00015 -0.00039 -0.00695 -0.00739 -0.00548 D27 -3.13800 -0.00033 -0.00074 -0.01216 -0.01294 3.13225 D28 3.13844 -0.00005 0.00064 0.00212 0.00281 3.14125 D29 -0.00147 -0.00023 0.00030 -0.00308 -0.00274 -0.00421 Item Value Threshold Converged? Maximum Force 0.020699 0.000450 NO RMS Force 0.004624 0.000300 NO Maximum Displacement 0.235550 0.001800 NO RMS Displacement 0.067534 0.001200 NO Predicted change in Energy=-2.153695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509742 -0.664805 -1.842049 2 6 0 1.344525 -0.762222 -0.580351 3 1 0 0.730984 0.199720 -2.444291 4 6 0 1.048674 -1.985359 0.314867 5 1 0 2.390413 -0.786189 -0.877792 6 1 0 1.183027 0.141792 0.000545 7 6 0 1.950305 -1.985292 1.530466 8 1 0 0.013906 -1.964186 0.634605 9 1 0 1.211848 -2.894585 -0.256343 10 1 0 3.007759 -1.954761 1.333220 11 6 0 -0.417197 -1.499985 -2.250442 12 1 0 -0.945317 -1.324356 -3.168341 13 1 0 -0.688787 -2.379194 -1.701497 14 6 0 1.521366 -2.024843 2.771238 15 1 0 0.472993 -2.055621 3.001886 16 1 0 2.202120 -2.031428 3.600874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515993 0.000000 3 H 1.076590 2.185414 0.000000 4 C 2.585846 1.544347 3.533900 0.000000 5 H 2.116943 1.087624 2.485888 2.158868 0.000000 6 H 2.121100 1.086630 2.486950 2.154442 1.757955 7 C 3.897790 2.513646 4.696776 1.513480 2.726032 8 H 2.840433 2.165960 3.830964 1.083247 3.053327 9 H 2.824772 2.160915 3.820088 1.086092 2.494103 10 H 4.241038 2.801829 4.908673 2.208165 2.575898 11 C 1.312832 2.537156 2.060314 2.994190 3.205674 12 H 2.076357 3.501009 2.378454 4.067636 4.082075 13 H 2.096511 2.829474 3.036164 2.690650 3.563373 14 C 4.914825 3.585894 5.724956 2.501751 3.950308 15 H 5.039785 3.907029 5.900336 2.748894 4.509974 16 H 5.861503 4.452976 6.609559 3.482873 4.652368 6 7 8 9 10 6 H 0.000000 7 C 2.730175 0.000000 8 H 2.490786 2.133695 0.000000 9 H 3.047360 2.136543 1.759117 0.000000 10 H 3.082401 1.076125 3.074297 2.575903 0.000000 11 C 3.212957 4.487299 2.953782 2.928332 4.977929 12 H 4.089166 5.558800 3.973901 3.949521 6.023975 13 H 3.571555 4.191127 2.474546 2.442644 4.801468 14 C 3.533485 1.313419 2.615591 3.165201 2.069341 15 H 3.786928 2.086259 2.413119 3.444680 3.036389 16 H 4.327101 2.086176 3.686672 4.074776 2.407735 11 12 13 14 15 11 C 0.000000 12 H 1.073450 0.000000 13 H 1.071499 1.824863 0.000000 14 C 5.408399 6.469452 5.001570 0.000000 15 H 5.356130 6.373230 4.855537 1.073886 0.000000 16 H 6.432818 7.498572 6.049249 1.073203 1.830095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015178 0.436083 -0.183098 2 6 0 0.552066 0.823183 -0.095392 3 1 0 2.665929 1.252123 -0.447005 4 6 0 -0.414117 -0.324246 0.271899 5 1 0 0.463495 1.611966 0.648182 6 1 0 0.254784 1.234794 -1.056102 7 6 0 -1.838179 0.182835 0.346305 8 1 0 -0.350377 -1.109567 -0.471494 9 1 0 -0.127347 -0.739337 1.233699 10 1 0 -2.011798 1.003785 1.020058 11 6 0 2.539280 -0.749701 0.023689 12 1 0 3.597667 -0.903278 -0.068650 13 1 0 1.951716 -1.605712 0.288499 14 6 0 -2.839209 -0.315577 -0.342604 15 1 0 -2.699414 -1.134270 -1.023361 16 1 0 -3.834766 0.074035 -0.248620 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6739726 1.5323007 1.4312259 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1040838500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690589711 A.U. after 11 cycles Convg = 0.7669D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004004924 0.003004779 0.002274224 2 6 -0.003955674 -0.001920173 -0.003014461 3 1 -0.000062803 0.000265284 -0.000333390 4 6 0.003102720 0.002572004 0.000984985 5 1 0.000326102 0.001720263 0.002049882 6 1 0.002555017 -0.000179754 0.000306385 7 6 -0.001177109 -0.001817259 -0.003693086 8 1 -0.000557142 -0.000706224 -0.000813330 9 1 -0.000254349 0.000187648 -0.000203867 10 1 0.000393051 -0.000287076 -0.000869530 11 6 -0.002088167 -0.001333258 -0.001370446 12 1 -0.000775473 -0.001259946 0.000197208 13 1 -0.000670217 -0.000886327 0.000024543 14 6 0.000119345 0.000411276 0.002380974 15 1 -0.000128430 -0.000065528 0.001276844 16 1 -0.000831795 0.000294289 0.000803066 ------------------------------------------------------------------- Cartesian Forces: Max 0.004004924 RMS 0.001654032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005066015 RMS 0.001184070 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.53D-03 DEPred=-2.15D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 1.43D-01 DXNew= 8.4853D-01 4.2970D-01 Trust test= 1.18D+00 RLast= 1.43D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01259 0.01266 Eigenvalues --- 0.02681 0.02681 0.02681 0.02688 0.03705 Eigenvalues --- 0.04181 0.05258 0.05401 0.08851 0.09735 Eigenvalues --- 0.12509 0.13035 0.15077 0.16000 0.16000 Eigenvalues --- 0.16000 0.16081 0.16430 0.20997 0.22003 Eigenvalues --- 0.22418 0.26189 0.28292 0.28564 0.32287 Eigenvalues --- 0.37015 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37353 0.37520 Eigenvalues --- 0.54077 0.59067 RFO step: Lambda=-6.25057953D-04 EMin= 2.36747954D-03 Quartic linear search produced a step of 0.07742. Iteration 1 RMS(Cart)= 0.04905270 RMS(Int)= 0.00125641 Iteration 2 RMS(Cart)= 0.00214831 RMS(Int)= 0.00003018 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00003014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86481 -0.00090 -0.00434 -0.00081 -0.00515 2.85967 R2 2.03446 0.00039 0.00050 0.00093 0.00143 2.03589 R3 2.48089 0.00507 -0.00157 0.00956 0.00799 2.48888 R4 2.91839 -0.00067 -0.00079 -0.00175 -0.00253 2.91586 R5 2.05531 -0.00028 0.00068 -0.00074 -0.00006 2.05526 R6 2.05343 -0.00037 0.00065 -0.00097 -0.00032 2.05311 R7 2.86006 -0.00105 -0.00128 -0.00371 -0.00499 2.85507 R8 2.04704 0.00028 0.00071 0.00068 0.00140 2.04844 R9 2.05242 -0.00009 0.00074 -0.00027 0.00046 2.05288 R10 2.03358 0.00054 0.00038 0.00143 0.00181 2.03539 R11 2.48200 0.00447 -0.00096 0.00798 0.00703 2.48903 R12 2.02853 0.00001 0.00018 0.00000 0.00018 2.02870 R13 2.02484 0.00091 0.00097 0.00190 0.00287 2.02771 R14 2.02935 0.00040 0.00026 0.00106 0.00132 2.03067 R15 2.02806 0.00009 0.00010 0.00029 0.00039 2.02844 A1 1.98669 0.00125 -0.00134 0.00574 0.00440 1.99109 A2 2.22284 -0.00211 -0.00169 -0.00674 -0.00843 2.21440 A3 2.07366 0.00086 0.00303 0.00100 0.00403 2.07769 A4 2.01290 -0.00242 -0.00450 -0.00164 -0.00613 2.00677 A5 1.87898 0.00157 0.00057 0.01387 0.01444 1.89343 A6 1.88558 0.00155 0.00075 0.01311 0.01388 1.89946 A7 1.90212 0.00049 0.00155 -0.00040 0.00112 1.90324 A8 1.89711 0.00047 0.00172 -0.00133 0.00037 1.89748 A9 1.88331 -0.00169 0.00017 -0.02558 -0.02549 1.85781 A10 1.92989 0.00180 -0.00013 0.01125 0.01109 1.94098 A11 1.91624 -0.00079 -0.00025 -0.00334 -0.00367 1.91257 A12 1.90645 -0.00048 -0.00036 -0.00365 -0.00402 1.90242 A13 1.90922 0.00007 0.00150 0.00505 0.00654 1.91576 A14 1.91023 -0.00054 0.00068 -0.00257 -0.00188 1.90835 A15 1.89137 -0.00010 -0.00145 -0.00712 -0.00860 1.88277 A16 2.02437 -0.00167 -0.00183 -0.00892 -0.01084 2.01353 A17 2.17026 0.00176 0.00171 0.00825 0.00987 2.18013 A18 2.08854 -0.00009 0.00012 0.00079 0.00081 2.08936 A19 2.10515 0.00159 0.00129 0.00948 0.01077 2.11592 A20 2.14313 -0.00015 -0.00031 -0.00002 -0.00033 2.14280 A21 2.03490 -0.00144 -0.00098 -0.00946 -0.01044 2.02446 A22 2.12068 0.00088 0.00101 0.00531 0.00631 2.12699 A23 2.12153 0.00072 0.00067 0.00456 0.00521 2.12675 A24 2.04097 -0.00160 -0.00169 -0.00983 -0.01153 2.02944 D1 3.13470 -0.00001 0.00034 0.00216 0.00250 3.13720 D2 -1.02100 0.00020 -0.00027 0.01102 0.01075 -1.01025 D3 1.00871 -0.00016 0.00060 -0.00496 -0.00435 1.00436 D4 -0.00680 0.00000 0.00029 0.00359 0.00387 -0.00293 D5 2.12069 0.00021 -0.00033 0.01245 0.01212 2.13281 D6 -2.13279 -0.00015 0.00054 -0.00353 -0.00298 -2.13577 D7 3.14146 0.00001 0.00004 0.00011 0.00015 -3.14158 D8 0.00054 0.00000 0.00012 -0.00053 -0.00041 0.00013 D9 -0.00004 0.00003 -0.00002 0.00160 0.00158 0.00154 D10 -3.14095 0.00002 0.00006 0.00096 0.00102 -3.13993 D11 3.12942 -0.00020 -0.00121 -0.00304 -0.00425 3.12517 D12 -1.04549 0.00053 0.00041 0.00830 0.00870 -1.03680 D13 1.02623 -0.00035 -0.00174 -0.00456 -0.00628 1.01995 D14 1.01442 -0.00096 -0.00004 -0.01968 -0.01970 0.99473 D15 3.12269 -0.00023 0.00158 -0.00833 -0.00675 3.11594 D16 -1.08877 -0.00111 -0.00057 -0.02119 -0.02172 -1.11049 D17 -1.03399 0.00052 -0.00199 0.01189 0.00988 -1.02411 D18 1.07428 0.00125 -0.00037 0.02324 0.02283 1.09711 D19 -3.13718 0.00037 -0.00251 0.01038 0.00785 -3.12933 D20 -0.97686 -0.00018 -0.00173 -0.08672 -0.08845 -1.06531 D21 2.16969 -0.00048 -0.00096 -0.11251 -0.11342 2.05627 D22 -3.08931 -0.00040 -0.00230 -0.09300 -0.09536 3.09852 D23 0.05725 -0.00070 -0.00153 -0.11879 -0.12033 -0.06308 D24 1.12407 0.00001 -0.00183 -0.08581 -0.08766 1.03641 D25 -2.01256 -0.00029 -0.00106 -0.11161 -0.11263 -2.12519 D26 -0.00548 0.00018 -0.00057 0.01457 0.01404 0.00856 D27 3.13225 0.00044 -0.00100 0.02523 0.02427 -3.12667 D28 3.14125 -0.00013 0.00022 -0.01209 -0.01191 3.12934 D29 -0.00421 0.00013 -0.00021 -0.00143 -0.00168 -0.00589 Item Value Threshold Converged? Maximum Force 0.005066 0.000450 NO RMS Force 0.001184 0.000300 NO Maximum Displacement 0.218951 0.001800 NO RMS Displacement 0.049129 0.001200 NO Predicted change in Energy=-3.721253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504204 -0.651565 -1.827517 2 6 0 1.335973 -0.755013 -0.567578 3 1 0 0.707959 0.226261 -2.417927 4 6 0 1.056497 -2.002005 0.297160 5 1 0 2.387139 -0.744838 -0.846516 6 1 0 1.169435 0.132581 0.036436 7 6 0 1.946478 -2.031428 1.517694 8 1 0 0.016220 -2.007129 0.601832 9 1 0 1.233759 -2.892738 -0.298914 10 1 0 3.003945 -2.070625 1.316862 11 6 0 -0.408350 -1.504851 -2.244397 12 1 0 -0.947653 -1.340926 -3.158059 13 1 0 -0.659899 -2.396689 -1.703366 14 6 0 1.519574 -1.990995 2.763074 15 1 0 0.473302 -1.940154 3.002793 16 1 0 2.197780 -2.001201 3.595019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513270 0.000000 3 H 1.077347 2.186570 0.000000 4 C 2.577396 1.543006 3.529638 0.000000 5 H 2.125207 1.087594 2.496399 2.158489 0.000000 6 H 2.128788 1.086459 2.499127 2.153414 1.741343 7 C 3.895461 2.519983 4.703212 1.510840 2.727451 8 H 2.824433 2.162651 3.819094 1.083987 3.051614 9 H 2.809223 2.156964 3.807208 1.086338 2.498725 10 H 4.260229 2.839732 4.949331 2.199331 2.611200 11 C 1.317058 2.533108 2.067125 2.975307 3.216590 12 H 2.086492 3.502689 2.396857 4.048725 4.101145 13 H 2.101431 2.822874 3.043272 2.665313 3.570329 14 C 4.888617 3.557331 5.693655 2.509042 3.915957 15 H 4.999331 3.859574 5.842313 2.768464 4.461921 16 H 5.838974 4.429776 6.583060 3.489757 4.619691 6 7 8 9 10 6 H 0.000000 7 C 2.735116 0.000000 8 H 2.495583 2.136654 0.000000 9 H 3.044528 2.133046 1.754437 0.000000 10 H 3.139910 1.077082 3.072751 2.533803 0.000000 11 C 3.220681 4.469433 2.921226 2.899596 4.964516 12 H 4.105859 5.542152 3.938230 3.916808 6.014358 13 H 3.573596 4.159549 2.433687 2.409251 4.759396 14 C 3.473719 1.317137 2.632736 3.204777 2.073939 15 H 3.685119 2.093823 2.445000 3.519514 3.043606 16 H 4.274814 2.092689 3.703837 4.109366 2.417586 11 12 13 14 15 11 C 0.000000 12 H 1.073544 0.000000 13 H 1.073018 1.820321 0.000000 14 C 5.387763 6.447449 4.986359 0.000000 15 H 5.338521 6.350927 4.862150 1.074586 0.000000 16 H 6.413818 7.478888 6.032879 1.073406 1.824358 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005401 0.449690 -0.186990 2 6 0 0.542956 0.825223 -0.085910 3 1 0 2.652701 1.269830 -0.449764 4 6 0 -0.403878 -0.335749 0.283572 5 1 0 0.440319 1.616032 0.653648 6 1 0 0.223011 1.247683 -1.034359 7 6 0 -1.835346 0.137048 0.383566 8 1 0 -0.327588 -1.118305 -0.462627 9 1 0 -0.095529 -0.753639 1.237731 10 1 0 -2.021692 0.889166 1.131698 11 6 0 2.530707 -0.742108 0.008743 12 1 0 3.587062 -0.907475 -0.087503 13 1 0 1.942327 -1.600285 0.270867 14 6 0 -2.823809 -0.285900 -0.377294 15 1 0 -2.674669 -1.026538 -1.141458 16 1 0 -3.822123 0.094308 -0.272358 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5181326 1.5400296 1.4451206 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2255064530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690928715 A.U. after 11 cycles Convg = 0.3061D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010113 0.000306966 -0.000353934 2 6 -0.000140906 -0.000546667 0.000362155 3 1 -0.000415432 -0.000481751 -0.000185935 4 6 -0.000305241 -0.000768817 0.000990670 5 1 0.000093552 0.000081614 -0.000116055 6 1 -0.000144519 0.000054499 0.000025464 7 6 -0.000244798 0.001133825 0.000458246 8 1 0.000047782 -0.000119988 -0.000038687 9 1 -0.000006795 0.000220715 -0.000046324 10 1 0.000008833 -0.000633891 0.000274507 11 6 0.000564762 0.000378843 0.000380389 12 1 0.000086847 0.000070915 0.000118766 13 1 0.000059875 0.000237050 -0.000202216 14 6 0.000356381 0.000649893 -0.001424936 15 1 -0.000036755 -0.000359374 -0.000133678 16 1 0.000066301 -0.000223834 -0.000108433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424936 RMS 0.000419785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001699264 RMS 0.000352692 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.39D-04 DEPred=-3.72D-04 R= 9.11D-01 SS= 1.41D+00 RLast= 2.64D-01 DXNew= 8.4853D-01 7.9312D-01 Trust test= 9.11D-01 RLast= 2.64D-01 DXMaxT set to 7.93D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00237 0.00238 0.01266 0.01320 Eigenvalues --- 0.02667 0.02681 0.02681 0.02725 0.03679 Eigenvalues --- 0.04089 0.05257 0.05340 0.08920 0.09731 Eigenvalues --- 0.12586 0.13031 0.15113 0.16000 0.16000 Eigenvalues --- 0.16009 0.16092 0.16687 0.21541 0.22334 Eigenvalues --- 0.22633 0.26530 0.27942 0.28574 0.32794 Eigenvalues --- 0.36938 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37323 0.37887 Eigenvalues --- 0.54380 0.60576 RFO step: Lambda=-9.20440745D-05 EMin= 2.18935707D-03 Quartic linear search produced a step of 0.00095. Iteration 1 RMS(Cart)= 0.02897620 RMS(Int)= 0.00046990 Iteration 2 RMS(Cart)= 0.00057414 RMS(Int)= 0.00001346 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85967 0.00007 0.00000 -0.00036 -0.00036 2.85930 R2 2.03589 -0.00037 0.00000 -0.00087 -0.00087 2.03503 R3 2.48888 -0.00103 0.00001 -0.00115 -0.00115 2.48773 R4 2.91586 0.00009 0.00000 0.00002 0.00002 2.91588 R5 2.05526 0.00012 0.00000 0.00028 0.00028 2.05554 R6 2.05311 0.00008 0.00000 0.00015 0.00015 2.05326 R7 2.85507 -0.00068 0.00000 -0.00274 -0.00274 2.85233 R8 2.04844 -0.00006 0.00000 -0.00005 -0.00005 2.04839 R9 2.05288 -0.00016 0.00000 -0.00041 -0.00041 2.05247 R10 2.03539 -0.00002 0.00000 0.00009 0.00010 2.03549 R11 2.48903 -0.00170 0.00001 -0.00243 -0.00242 2.48661 R12 2.02870 -0.00013 0.00000 -0.00035 -0.00035 2.02836 R13 2.02771 -0.00031 0.00000 -0.00054 -0.00054 2.02717 R14 2.03067 -0.00001 0.00000 0.00008 0.00008 2.03075 R15 2.02844 -0.00004 0.00000 -0.00008 -0.00008 2.02836 A1 1.99109 0.00063 0.00000 0.00435 0.00436 1.99545 A2 2.21440 -0.00014 -0.00001 -0.00178 -0.00179 2.21261 A3 2.07769 -0.00049 0.00000 -0.00257 -0.00257 2.07513 A4 2.00677 0.00068 -0.00001 0.00210 0.00209 2.00887 A5 1.89343 -0.00032 0.00001 -0.00032 -0.00031 1.89312 A6 1.89946 -0.00022 0.00001 0.00004 0.00005 1.89951 A7 1.90324 -0.00007 0.00000 0.00064 0.00064 1.90388 A8 1.89748 -0.00022 0.00000 -0.00083 -0.00083 1.89665 A9 1.85781 0.00011 -0.00002 -0.00193 -0.00196 1.85586 A10 1.94098 -0.00092 0.00001 -0.00365 -0.00364 1.93734 A11 1.91257 0.00025 0.00000 0.00065 0.00065 1.91321 A12 1.90242 0.00020 0.00000 -0.00012 -0.00012 1.90230 A13 1.91576 0.00033 0.00001 0.00240 0.00240 1.91816 A14 1.90835 0.00030 0.00000 0.00101 0.00100 1.90935 A15 1.88277 -0.00013 -0.00001 -0.00020 -0.00021 1.88256 A16 2.01353 0.00052 -0.00001 0.00211 0.00205 2.01559 A17 2.18013 -0.00050 0.00001 -0.00145 -0.00149 2.17864 A18 2.08936 -0.00002 0.00000 -0.00035 -0.00040 2.08896 A19 2.11592 -0.00015 0.00001 0.00003 0.00004 2.11597 A20 2.14280 0.00012 0.00000 0.00055 0.00055 2.14335 A21 2.02446 0.00003 -0.00001 -0.00058 -0.00059 2.02387 A22 2.12699 -0.00010 0.00001 -0.00010 -0.00013 2.12686 A23 2.12675 -0.00008 0.00000 -0.00006 -0.00010 2.12665 A24 2.02944 0.00018 -0.00001 0.00025 0.00020 2.02963 D1 3.13720 -0.00003 0.00000 0.00153 0.00153 3.13873 D2 -1.01025 0.00010 0.00001 0.00356 0.00357 -1.00668 D3 1.00436 -0.00005 0.00000 0.00112 0.00112 1.00548 D4 -0.00293 -0.00004 0.00000 0.00107 0.00107 -0.00186 D5 2.13281 0.00010 0.00001 0.00310 0.00311 2.13592 D6 -2.13577 -0.00006 0.00000 0.00066 0.00066 -2.13511 D7 -3.14158 -0.00003 0.00000 -0.00080 -0.00080 3.14081 D8 0.00013 -0.00002 0.00000 -0.00050 -0.00050 -0.00037 D9 0.00154 -0.00003 0.00000 -0.00128 -0.00128 0.00026 D10 -3.13993 -0.00002 0.00000 -0.00098 -0.00098 -3.14091 D11 3.12517 -0.00006 0.00000 -0.01634 -0.01635 3.10883 D12 -1.03680 -0.00009 0.00001 -0.01528 -0.01527 -1.05207 D13 1.01995 0.00001 -0.00001 -0.01522 -0.01522 1.00473 D14 0.99473 -0.00007 -0.00002 -0.01787 -0.01789 0.97683 D15 3.11594 -0.00009 -0.00001 -0.01681 -0.01682 3.09912 D16 -1.11049 0.00001 -0.00002 -0.01675 -0.01677 -1.12727 D17 -1.02411 -0.00004 0.00001 -0.01547 -0.01546 -1.03957 D18 1.09711 -0.00006 0.00002 -0.01441 -0.01439 1.08272 D19 -3.12933 0.00004 0.00001 -0.01435 -0.01434 3.13952 D20 -1.06531 -0.00023 -0.00008 -0.06704 -0.06713 -1.13244 D21 2.05627 0.00002 -0.00011 -0.04873 -0.04883 2.00745 D22 3.09852 -0.00016 -0.00009 -0.06708 -0.06717 3.03135 D23 -0.06308 0.00010 -0.00011 -0.04876 -0.04887 -0.11195 D24 1.03641 -0.00037 -0.00008 -0.06885 -0.06894 0.96748 D25 -2.12519 -0.00011 -0.00011 -0.05053 -0.05063 -2.17582 D26 0.00856 0.00017 0.00001 0.00197 0.00199 0.01055 D27 -3.12667 -0.00032 0.00002 -0.01561 -0.01558 3.14093 D28 3.12934 0.00044 -0.00001 0.02105 0.02103 -3.13281 D29 -0.00589 -0.00005 0.00000 0.00347 0.00346 -0.00243 Item Value Threshold Converged? Maximum Force 0.001699 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.134413 0.001800 NO RMS Displacement 0.029014 0.001200 NO Predicted change in Energy=-4.713302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501330 -0.647076 -1.821199 2 6 0 1.321646 -0.752897 -0.554199 3 1 0 0.698203 0.236339 -2.404731 4 6 0 1.050771 -2.010522 0.297798 5 1 0 2.375381 -0.725381 -0.822658 6 1 0 1.138851 0.126970 0.056529 7 6 0 1.947607 -2.045252 1.511362 8 1 0 0.011732 -2.024270 0.606311 9 1 0 1.229973 -2.893625 -0.308567 10 1 0 3.000719 -2.141753 1.306771 11 6 0 -0.396755 -1.507451 -2.252754 12 1 0 -0.930230 -1.342458 -3.169423 13 1 0 -0.642449 -2.406587 -1.721771 14 6 0 1.530282 -1.965354 2.756725 15 1 0 0.487561 -1.876361 3.000940 16 1 0 2.211740 -1.995634 3.585462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513078 0.000000 3 H 1.076889 2.189004 0.000000 4 C 2.578957 1.543015 3.532188 0.000000 5 H 2.124920 1.087743 2.498157 2.159074 0.000000 6 H 2.128718 1.086540 2.502785 2.152868 1.740252 7 C 3.892631 2.515661 4.701324 1.509390 2.715271 8 H 2.833580 2.163111 3.827266 1.083961 3.052196 9 H 2.804632 2.156723 3.804386 1.086122 2.505500 10 H 4.273780 2.865557 4.973142 2.199442 2.632797 11 C 1.316451 2.531273 2.064663 2.975522 3.215828 12 H 2.085816 3.501132 2.393564 4.048740 4.100629 13 H 2.100952 2.820565 3.041191 2.665056 3.569617 14 C 4.873806 3.532110 5.672780 2.505652 3.881199 15 H 4.976379 3.820587 5.807680 2.764449 4.416845 16 H 5.828901 4.412874 6.569240 3.486661 4.590407 6 7 8 9 10 6 H 0.000000 7 C 2.736635 0.000000 8 H 2.490078 2.137093 0.000000 9 H 3.043943 2.132340 1.754107 0.000000 10 H 3.190104 1.077133 3.072212 2.512005 0.000000 11 C 3.219038 4.466971 2.933977 2.889219 4.961390 12 H 4.104519 5.539460 3.950738 3.906033 6.010619 13 H 3.571315 4.158378 2.448283 2.395896 4.744985 14 C 3.438328 1.315855 2.633200 3.216813 2.072600 15 H 3.620369 2.092630 2.445922 3.541021 3.042467 16 H 4.255574 2.091439 3.703537 4.115059 2.415838 11 12 13 14 15 11 C 0.000000 12 H 1.073359 0.000000 13 H 1.072732 1.819584 0.000000 14 C 5.386839 6.446809 4.997237 0.000000 15 H 5.340357 6.353626 4.884881 1.074628 0.000000 16 H 6.413060 7.478441 6.040033 1.073362 1.824468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.000007 0.460261 -0.180938 2 6 0 0.533591 0.818321 -0.076916 3 1 0 2.642198 1.287922 -0.430452 4 6 0 -0.403398 -0.355709 0.276071 5 1 0 0.421970 1.599816 0.671410 6 1 0 0.210162 1.249999 -1.020111 7 6 0 -1.833117 0.111859 0.400740 8 1 0 -0.330879 -1.121542 -0.487611 9 1 0 -0.083374 -0.792656 1.217518 10 1 0 -2.027644 0.797908 1.208027 11 6 0 2.535638 -0.728725 -0.000789 12 1 0 3.593367 -0.883222 -0.097955 13 1 0 1.955396 -1.595815 0.248667 14 6 0 -2.816146 -0.256580 -0.392595 15 1 0 -2.663046 -0.945028 -1.203413 16 1 0 -3.817592 0.106055 -0.259521 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5693168 1.5413849 1.4509984 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3714842666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690959258 A.U. after 10 cycles Convg = 0.6523D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029480 0.000063706 -0.000087354 2 6 0.000200146 0.000282172 -0.000101871 3 1 -0.000033810 -0.000035997 0.000027768 4 6 -0.000288029 -0.000020284 -0.000012234 5 1 0.000022400 -0.000115406 -0.000085177 6 1 -0.000174094 -0.000036653 0.000057347 7 6 0.000313411 -0.001016248 -0.000152834 8 1 0.000059175 0.000077897 0.000017895 9 1 0.000059364 0.000102205 0.000108123 10 1 -0.000070319 0.000446821 0.000064644 11 6 -0.000066543 -0.000087517 0.000056418 12 1 0.000028989 0.000070106 -0.000047538 13 1 -0.000005604 0.000072010 -0.000026788 14 6 -0.000150270 -0.000409149 0.000295452 15 1 0.000007936 0.000213315 -0.000094108 16 1 0.000067767 0.000393023 -0.000019744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016248 RMS 0.000214301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000529868 RMS 0.000137107 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.05D-05 DEPred=-4.71D-05 R= 6.48D-01 SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.3339D+00 4.6659D-01 Trust test= 6.48D-01 RLast= 1.56D-01 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00183 0.00238 0.00242 0.01262 0.01632 Eigenvalues --- 0.02637 0.02681 0.02681 0.03449 0.03665 Eigenvalues --- 0.04124 0.05286 0.05372 0.08882 0.09753 Eigenvalues --- 0.12557 0.13045 0.15212 0.16000 0.16006 Eigenvalues --- 0.16011 0.16074 0.16563 0.21583 0.22182 Eigenvalues --- 0.22507 0.26832 0.27956 0.28705 0.33208 Eigenvalues --- 0.36923 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37264 0.37319 0.37818 Eigenvalues --- 0.54339 0.60377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.93607376D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74723 0.25277 Iteration 1 RMS(Cart)= 0.00832847 RMS(Int)= 0.00003723 Iteration 2 RMS(Cart)= 0.00005620 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85930 0.00010 0.00009 -0.00030 -0.00020 2.85910 R2 2.03503 -0.00005 0.00022 -0.00046 -0.00024 2.03479 R3 2.48773 0.00000 0.00029 -0.00066 -0.00037 2.48736 R4 2.91588 0.00029 0.00000 0.00068 0.00067 2.91655 R5 2.05554 0.00004 -0.00007 0.00022 0.00015 2.05569 R6 2.05326 0.00003 -0.00004 0.00016 0.00012 2.05338 R7 2.85233 0.00018 0.00069 -0.00071 -0.00002 2.85232 R8 2.04839 -0.00005 0.00001 -0.00010 -0.00009 2.04830 R9 2.05247 -0.00013 0.00010 -0.00041 -0.00031 2.05217 R10 2.03549 -0.00012 -0.00002 -0.00020 -0.00022 2.03526 R11 2.48661 0.00021 0.00061 -0.00083 -0.00022 2.48639 R12 2.02836 0.00004 0.00009 -0.00007 0.00002 2.02837 R13 2.02717 -0.00007 0.00014 -0.00030 -0.00017 2.02700 R14 2.03075 -0.00001 -0.00002 0.00001 -0.00001 2.03074 R15 2.02836 0.00002 0.00002 -0.00001 0.00001 2.02837 A1 1.99545 -0.00008 -0.00110 0.00153 0.00043 1.99587 A2 2.21261 0.00019 0.00045 -0.00036 0.00009 2.21270 A3 2.07513 -0.00011 0.00065 -0.00116 -0.00052 2.07461 A4 2.00887 0.00036 -0.00053 0.00146 0.00093 2.00980 A5 1.89312 -0.00011 0.00008 -0.00039 -0.00031 1.89281 A6 1.89951 -0.00013 -0.00001 -0.00075 -0.00076 1.89875 A7 1.90388 -0.00013 -0.00016 0.00016 0.00000 1.90387 A8 1.89665 -0.00015 0.00021 -0.00093 -0.00072 1.89593 A9 1.85586 0.00014 0.00049 0.00038 0.00087 1.85673 A10 1.93734 -0.00017 0.00092 -0.00253 -0.00161 1.93573 A11 1.91321 0.00002 -0.00016 0.00022 0.00005 1.91327 A12 1.90230 0.00007 0.00003 0.00035 0.00038 1.90268 A13 1.91816 0.00003 -0.00061 0.00092 0.00031 1.91847 A14 1.90935 0.00002 -0.00025 0.00053 0.00028 1.90963 A15 1.88256 0.00002 0.00005 0.00060 0.00065 1.88321 A16 2.01559 0.00014 -0.00052 0.00143 0.00088 2.01646 A17 2.17864 -0.00016 0.00038 -0.00124 -0.00090 2.17774 A18 2.08896 0.00002 0.00010 -0.00020 -0.00013 2.08883 A19 2.11597 -0.00011 -0.00001 -0.00053 -0.00054 2.11542 A20 2.14335 0.00006 -0.00014 0.00046 0.00032 2.14366 A21 2.02387 0.00005 0.00015 0.00008 0.00023 2.02410 A22 2.12686 -0.00009 0.00003 -0.00048 -0.00045 2.12641 A23 2.12665 0.00002 0.00003 0.00004 0.00006 2.12670 A24 2.02963 0.00008 -0.00005 0.00050 0.00044 2.03008 D1 3.13873 -0.00001 -0.00039 0.00531 0.00492 -3.13953 D2 -1.00668 -0.00001 -0.00090 0.00623 0.00533 -1.00135 D3 1.00548 0.00004 -0.00028 0.00608 0.00579 1.01127 D4 -0.00186 0.00001 -0.00027 0.00647 0.00619 0.00434 D5 2.13592 0.00002 -0.00079 0.00739 0.00660 2.14252 D6 -2.13511 0.00006 -0.00017 0.00723 0.00707 -2.12804 D7 3.14081 0.00000 0.00020 -0.00083 -0.00063 3.14018 D8 -0.00037 0.00001 0.00013 -0.00032 -0.00019 -0.00056 D9 0.00026 0.00002 0.00032 0.00038 0.00070 0.00096 D10 -3.14091 0.00003 0.00025 0.00089 0.00114 -3.13978 D11 3.10883 0.00004 0.00413 -0.00194 0.00220 3.11102 D12 -1.05207 -0.00001 0.00386 -0.00230 0.00156 -1.05050 D13 1.00473 0.00007 0.00385 -0.00124 0.00261 1.00733 D14 0.97683 0.00002 0.00452 -0.00258 0.00194 0.97877 D15 3.09912 -0.00003 0.00425 -0.00294 0.00131 3.10043 D16 -1.12727 0.00005 0.00424 -0.00189 0.00235 -1.12491 D17 -1.03957 0.00000 0.00391 -0.00261 0.00130 -1.03827 D18 1.08272 -0.00005 0.00364 -0.00297 0.00067 1.08339 D19 3.13952 0.00003 0.00362 -0.00192 0.00171 3.14123 D20 -1.13244 0.00017 0.01697 -0.01568 0.00129 -1.13115 D21 2.00745 -0.00019 0.01234 -0.02839 -0.01605 1.99139 D22 3.03135 0.00023 0.01698 -0.01490 0.00208 3.03343 D23 -0.11195 -0.00013 0.01235 -0.02761 -0.01527 -0.12721 D24 0.96748 0.00017 0.01742 -0.01650 0.00093 0.96841 D25 -2.17582 -0.00019 0.01280 -0.02921 -0.01641 -2.19223 D26 0.01055 0.00000 -0.00050 0.00643 0.00592 0.01647 D27 3.14093 0.00053 0.00394 0.01313 0.01706 -3.12519 D28 -3.13281 -0.00037 -0.00532 -0.00678 -0.01209 3.13828 D29 -0.00243 0.00015 -0.00088 -0.00008 -0.00095 -0.00338 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.036779 0.001800 NO RMS Displacement 0.008339 0.001200 NO Predicted change in Energy=-1.268573D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501807 -0.646720 -1.818424 2 6 0 1.321222 -0.757133 -0.551361 3 1 0 0.700540 0.237326 -2.400133 4 6 0 1.053018 -2.019294 0.295404 5 1 0 2.375117 -0.725797 -0.819102 6 1 0 1.134988 0.119291 0.063378 7 6 0 1.948352 -2.053332 1.510084 8 1 0 0.013579 -2.037720 0.602152 9 1 0 1.237013 -2.899514 -0.313421 10 1 0 3.002325 -2.143287 1.307577 11 6 0 -0.398773 -1.503328 -2.251677 12 1 0 -0.931427 -1.334338 -3.168107 13 1 0 -0.647728 -2.402592 -1.722610 14 6 0 1.529438 -1.961367 2.753958 15 1 0 0.486504 -1.867336 2.995336 16 1 0 2.210388 -1.976172 3.583541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512970 0.000000 3 H 1.076763 2.189098 0.000000 4 C 2.579934 1.543371 3.533057 0.000000 5 H 2.124661 1.087824 2.496291 2.159445 0.000000 6 H 2.128114 1.086603 2.504308 2.152696 1.740938 7 C 3.892302 2.514554 4.700420 1.509381 2.714698 8 H 2.834155 2.163429 3.829030 1.083913 3.052534 9 H 2.807247 2.157198 3.805514 1.085960 2.505202 10 H 4.273662 2.864120 4.971182 2.199925 2.631622 11 C 1.316256 2.531060 2.064076 2.976834 3.217342 12 H 2.085335 3.500707 2.392327 4.050073 4.101387 13 H 2.100880 2.820660 3.040729 2.666802 3.572892 14 C 4.867339 3.524013 5.664448 2.504959 3.874089 15 H 4.966127 3.808984 5.795386 2.762908 4.406802 16 H 5.819615 4.401601 6.556186 3.486146 4.579721 6 7 8 9 10 6 H 0.000000 7 C 2.734010 0.000000 8 H 2.490087 2.137272 0.000000 9 H 3.043940 2.132416 1.754353 0.000000 10 H 3.186572 1.077015 3.072682 2.513134 0.000000 11 C 3.216333 4.467925 2.932568 2.895163 4.964405 12 H 4.101902 5.540357 3.950017 3.911667 6.013365 13 H 3.567593 4.160760 2.444377 2.405201 4.751017 14 C 3.424026 1.315739 2.633234 3.220938 2.072320 15 H 3.600500 2.092263 2.445407 3.546340 3.042044 16 H 4.235446 2.091373 3.703841 4.121448 2.415596 11 12 13 14 15 11 C 0.000000 12 H 1.073369 0.000000 13 H 1.072644 1.819646 0.000000 14 C 5.383696 6.443591 4.997438 0.000000 15 H 5.333607 6.346861 4.881802 1.074623 0.000000 16 H 6.409452 7.474470 6.042011 1.073369 1.824721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.997585 0.462633 -0.180929 2 6 0 0.530276 0.816003 -0.075049 3 1 0 2.637381 1.292412 -0.429013 4 6 0 -0.403443 -0.359655 0.282712 5 1 0 0.417803 1.599361 0.671317 6 1 0 0.204149 1.243311 -1.019376 7 6 0 -1.833835 0.106441 0.405040 8 1 0 -0.329194 -1.128017 -0.478191 9 1 0 -0.082718 -0.791858 1.225921 10 1 0 -2.030168 0.796527 1.208281 11 6 0 2.536803 -0.725176 -0.005188 12 1 0 3.594960 -0.875690 -0.104040 13 1 0 1.959642 -1.594958 0.241652 14 6 0 -2.811824 -0.253927 -0.397979 15 1 0 -2.654156 -0.937658 -1.211900 16 1 0 -3.811072 0.118658 -0.276300 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5508592 1.5426486 1.4532477 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4065999942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690968909 A.U. after 9 cycles Convg = 0.5500D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021581 0.000013136 0.000041260 2 6 0.000239167 0.000310909 -0.000031907 3 1 0.000075460 0.000048024 0.000020189 4 6 -0.000128116 -0.000432774 -0.000159251 5 1 -0.000044920 -0.000077618 0.000020605 6 1 -0.000033856 -0.000047190 0.000050625 7 6 0.000295469 0.000368103 -0.000182033 8 1 0.000062555 0.000045248 0.000046733 9 1 -0.000073415 0.000060708 -0.000072757 10 1 -0.000062195 -0.000109941 -0.000011963 11 6 -0.000230345 -0.000168662 -0.000092860 12 1 -0.000011216 0.000021257 -0.000038295 13 1 0.000026948 -0.000010578 -0.000007175 14 6 -0.000122541 0.000168074 0.000420692 15 1 -0.000009725 -0.000099938 -0.000017536 16 1 -0.000004851 -0.000088757 0.000013673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432774 RMS 0.000146873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000436277 RMS 0.000091008 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.65D-06 DEPred=-1.27D-05 R= 7.61D-01 SS= 1.41D+00 RLast= 3.87D-02 DXNew= 1.3339D+00 1.1622D-01 Trust test= 7.61D-01 RLast= 3.87D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00238 0.00245 0.01261 0.01712 Eigenvalues --- 0.02600 0.02681 0.02683 0.03651 0.03918 Eigenvalues --- 0.04388 0.05264 0.05316 0.08883 0.09769 Eigenvalues --- 0.12706 0.13048 0.15112 0.15977 0.16000 Eigenvalues --- 0.16015 0.16078 0.16630 0.21076 0.21791 Eigenvalues --- 0.22620 0.26726 0.28312 0.28574 0.33667 Eigenvalues --- 0.36904 0.37181 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37285 0.37314 0.37871 Eigenvalues --- 0.54420 0.62820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.14428722D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74257 0.19277 0.06466 Iteration 1 RMS(Cart)= 0.00317093 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85910 0.00012 0.00008 0.00034 0.00041 2.85951 R2 2.03479 0.00004 0.00012 -0.00003 0.00008 2.03487 R3 2.48736 0.00030 0.00017 0.00028 0.00044 2.48781 R4 2.91655 0.00010 -0.00017 0.00049 0.00032 2.91687 R5 2.05569 -0.00005 -0.00006 -0.00007 -0.00013 2.05556 R6 2.05338 0.00000 -0.00004 0.00001 -0.00003 2.05335 R7 2.85232 0.00023 0.00018 0.00061 0.00079 2.85311 R8 2.04830 -0.00005 0.00003 -0.00016 -0.00013 2.04817 R9 2.05217 -0.00002 0.00011 -0.00018 -0.00007 2.05209 R10 2.03526 -0.00005 0.00005 -0.00019 -0.00014 2.03512 R11 2.48639 0.00044 0.00021 0.00049 0.00071 2.48709 R12 2.02837 0.00004 0.00002 0.00007 0.00009 2.02846 R13 2.02700 0.00000 0.00008 -0.00010 -0.00002 2.02699 R14 2.03074 0.00000 0.00000 -0.00003 -0.00003 2.03072 R15 2.02837 0.00001 0.00000 0.00001 0.00001 2.02839 A1 1.99587 -0.00016 -0.00039 -0.00038 -0.00077 1.99510 A2 2.21270 0.00015 0.00009 0.00052 0.00061 2.21332 A3 2.07461 0.00000 0.00030 -0.00015 0.00015 2.07476 A4 2.00980 0.00003 -0.00038 0.00045 0.00007 2.00987 A5 1.89281 0.00002 0.00010 -0.00003 0.00007 1.89288 A6 1.89875 0.00002 0.00019 -0.00013 0.00007 1.89881 A7 1.90387 -0.00005 -0.00004 -0.00034 -0.00038 1.90349 A8 1.89593 -0.00006 0.00024 -0.00063 -0.00039 1.89554 A9 1.85673 0.00004 -0.00010 0.00072 0.00062 1.85735 A10 1.93573 -0.00016 0.00065 -0.00128 -0.00063 1.93510 A11 1.91327 0.00006 -0.00006 -0.00007 -0.00013 1.91314 A12 1.90268 -0.00003 -0.00009 0.00011 0.00002 1.90270 A13 1.91847 -0.00002 -0.00024 -0.00048 -0.00072 1.91775 A14 1.90963 0.00016 -0.00014 0.00129 0.00115 1.91079 A15 1.88321 -0.00001 -0.00015 0.00049 0.00033 1.88355 A16 2.01646 -0.00002 -0.00036 0.00035 0.00000 2.01646 A17 2.17774 0.00000 0.00033 -0.00045 -0.00011 2.17763 A18 2.08883 0.00003 0.00006 0.00010 0.00016 2.08899 A19 2.11542 -0.00002 0.00014 -0.00035 -0.00021 2.11521 A20 2.14366 0.00000 -0.00012 0.00010 -0.00002 2.14365 A21 2.02410 0.00002 -0.00002 0.00025 0.00023 2.02433 A22 2.12641 -0.00003 0.00012 -0.00037 -0.00024 2.12617 A23 2.12670 0.00002 -0.00001 0.00005 0.00005 2.12675 A24 2.03008 0.00001 -0.00013 0.00031 0.00019 2.03026 D1 -3.13953 0.00000 -0.00137 0.00152 0.00016 -3.13938 D2 -1.00135 -0.00003 -0.00160 0.00137 -0.00023 -1.00158 D3 1.01127 0.00004 -0.00156 0.00214 0.00057 1.01184 D4 0.00434 -0.00001 -0.00166 0.00158 -0.00008 0.00426 D5 2.14252 -0.00004 -0.00190 0.00143 -0.00048 2.14205 D6 -2.12804 0.00003 -0.00186 0.00219 0.00033 -2.12771 D7 3.14018 0.00000 0.00021 -0.00002 0.00019 3.14037 D8 -0.00056 -0.00002 0.00008 -0.00053 -0.00045 -0.00101 D9 0.00096 0.00000 -0.00010 0.00004 -0.00006 0.00090 D10 -3.13978 -0.00003 -0.00023 -0.00047 -0.00070 -3.14048 D11 3.11102 0.00006 0.00049 0.00198 0.00247 3.11350 D12 -1.05050 -0.00003 0.00058 0.00050 0.00108 -1.04942 D13 1.00733 -0.00002 0.00031 0.00111 0.00143 1.00876 D14 0.97877 0.00006 0.00066 0.00197 0.00263 0.98140 D15 3.10043 -0.00003 0.00075 0.00049 0.00124 3.10167 D16 -1.12491 -0.00003 0.00048 0.00110 0.00158 -1.12333 D17 -1.03827 0.00007 0.00067 0.00164 0.00231 -1.03596 D18 1.08339 -0.00002 0.00076 0.00016 0.00092 1.08431 D19 3.14123 -0.00002 0.00049 0.00077 0.00126 -3.14070 D20 -1.13115 -0.00004 0.00401 -0.00094 0.00307 -1.12808 D21 1.99139 0.00005 0.00729 -0.00094 0.00635 1.99774 D22 3.03343 0.00000 0.00381 0.00031 0.00412 3.03755 D23 -0.12721 0.00010 0.00709 0.00031 0.00740 -0.11982 D24 0.96841 -0.00007 0.00422 -0.00077 0.00345 0.97186 D25 -2.19223 0.00002 0.00750 -0.00078 0.00672 -2.18551 D26 0.01647 0.00004 -0.00165 0.00147 -0.00018 0.01629 D27 -3.12519 -0.00012 -0.00339 0.00038 -0.00300 -3.12819 D28 3.13828 0.00013 0.00175 0.00147 0.00322 3.14150 D29 -0.00338 -0.00003 0.00002 0.00038 0.00040 -0.00298 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.013948 0.001800 NO RMS Displacement 0.003169 0.001200 NO Predicted change in Energy=-1.667292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501770 -0.647274 -1.819335 2 6 0 1.322669 -0.757483 -0.552955 3 1 0 0.701579 0.236164 -2.401682 4 6 0 1.053965 -2.018597 0.295517 5 1 0 2.376237 -0.728115 -0.821922 6 1 0 1.137966 0.119524 0.061383 7 6 0 1.948969 -2.049909 1.511034 8 1 0 0.014663 -2.035913 0.602550 9 1 0 1.237554 -2.899645 -0.312162 10 1 0 3.003244 -2.136742 1.309129 11 6 0 -0.400607 -1.502922 -2.251459 12 1 0 -0.933600 -1.333479 -3.167664 13 1 0 -0.650117 -2.401749 -1.721930 14 6 0 1.528515 -1.962599 2.755118 15 1 0 0.484862 -1.874717 2.995636 16 1 0 2.208691 -1.977858 3.585338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513188 0.000000 3 H 1.076807 2.188807 0.000000 4 C 2.580319 1.543540 3.533130 0.000000 5 H 2.124851 1.087755 2.495987 2.159263 0.000000 6 H 2.128339 1.086586 2.504143 2.152542 1.741273 7 C 3.892702 2.514492 4.700155 1.509799 2.715213 8 H 2.833923 2.163435 3.828785 1.083844 3.052292 9 H 2.808224 2.157332 3.806134 1.085921 2.504395 10 H 4.273543 2.862524 4.969755 2.200240 2.630351 11 C 1.316491 2.531852 2.064413 2.978051 3.217882 12 H 2.085463 3.501317 2.392554 4.051349 4.101706 13 H 2.101074 2.821701 3.041007 2.668482 3.573497 14 C 4.869282 3.526759 5.666654 2.505588 3.877860 15 H 4.968988 3.813480 5.799467 2.763190 4.411999 16 H 5.821900 4.404522 6.558787 3.486828 4.584088 6 7 8 9 10 6 H 0.000000 7 C 2.732335 0.000000 8 H 2.490096 2.137073 0.000000 9 H 3.043819 2.133590 1.754478 0.000000 10 H 3.182274 1.076941 3.072627 2.515605 0.000000 11 C 3.216952 4.469458 2.932899 2.897461 4.966459 12 H 4.102359 5.541903 3.950586 3.914163 6.015451 13 H 3.568510 4.163063 2.445194 2.408038 4.754429 14 C 3.426948 1.316112 2.632618 3.220392 2.072688 15 H 3.607406 2.092449 2.444163 3.543804 3.042238 16 H 4.238362 2.091742 3.703263 4.121081 2.416130 11 12 13 14 15 11 C 0.000000 12 H 1.073417 0.000000 13 H 1.072635 1.819810 0.000000 14 C 5.385038 6.444932 4.998325 0.000000 15 H 5.334256 6.347538 4.880714 1.074609 0.000000 16 H 6.411100 7.476112 6.043142 1.073376 1.824821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.998262 0.461417 -0.181982 2 6 0 0.531118 0.816445 -0.076249 3 1 0 2.638135 1.290642 -0.431909 4 6 0 -0.403764 -0.357647 0.284336 5 1 0 0.419563 1.601118 0.668771 6 1 0 0.204864 1.241725 -1.021428 7 6 0 -1.834256 0.110525 0.402661 8 1 0 -0.329673 -1.128015 -0.474453 9 1 0 -0.084033 -0.787297 1.229004 10 1 0 -2.030554 0.805986 1.201161 11 6 0 2.537263 -0.726422 -0.004033 12 1 0 3.595410 -0.877253 -0.103017 13 1 0 1.959973 -1.595394 0.245305 14 6 0 -2.812899 -0.257249 -0.396807 15 1 0 -2.655484 -0.948802 -1.204123 16 1 0 -3.812540 0.114867 -0.276867 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5464287 1.5419298 1.4521780 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3672461895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690970518 A.U. after 9 cycles Convg = 0.3765D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036693 -0.000074050 0.000005977 2 6 0.000027726 0.000105598 -0.000061045 3 1 0.000007422 0.000017237 -0.000004229 4 6 -0.000034455 -0.000090035 0.000030646 5 1 -0.000017496 -0.000011907 0.000004887 6 1 -0.000004081 -0.000010664 0.000001934 7 6 -0.000005536 0.000013904 0.000079779 8 1 -0.000001178 0.000006682 0.000007944 9 1 -0.000000092 0.000017639 0.000005654 10 1 -0.000001326 0.000002459 -0.000004980 11 6 0.000052526 0.000036813 0.000005253 12 1 -0.000004558 0.000004962 0.000004059 13 1 0.000003687 -0.000005162 0.000015798 14 6 0.000014329 -0.000026192 -0.000078896 15 1 -0.000000896 0.000008098 -0.000004383 16 1 0.000000621 0.000004616 -0.000008399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105598 RMS 0.000033097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000092044 RMS 0.000019415 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.61D-06 DEPred=-1.67D-06 R= 9.65D-01 SS= 1.41D+00 RLast= 1.53D-02 DXNew= 1.3339D+00 4.5852D-02 Trust test= 9.65D-01 RLast= 1.53D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00237 0.00255 0.01262 0.01709 Eigenvalues --- 0.02607 0.02679 0.02692 0.03660 0.03910 Eigenvalues --- 0.04443 0.05212 0.05300 0.08846 0.09674 Eigenvalues --- 0.12594 0.13044 0.15214 0.15980 0.16001 Eigenvalues --- 0.16013 0.16084 0.16747 0.20710 0.21863 Eigenvalues --- 0.22725 0.26963 0.27949 0.28773 0.34047 Eigenvalues --- 0.36918 0.37176 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37261 0.37393 0.38159 Eigenvalues --- 0.54515 0.67238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.17671615D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92865 0.04969 0.01626 0.00541 Iteration 1 RMS(Cart)= 0.00086904 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85951 -0.00004 -0.00002 -0.00004 -0.00007 2.85944 R2 2.03487 0.00002 0.00000 0.00005 0.00005 2.03492 R3 2.48781 -0.00007 -0.00002 -0.00006 -0.00008 2.48773 R4 2.91687 0.00007 -0.00004 0.00029 0.00025 2.91712 R5 2.05556 -0.00002 0.00000 -0.00006 -0.00005 2.05551 R6 2.05335 -0.00001 0.00000 -0.00002 -0.00002 2.05333 R7 2.85311 -0.00001 -0.00004 0.00005 0.00001 2.85311 R8 2.04817 0.00000 0.00001 -0.00001 0.00000 2.04817 R9 2.05209 -0.00002 0.00001 -0.00006 -0.00005 2.05205 R10 2.03512 0.00000 0.00001 -0.00002 -0.00001 2.03512 R11 2.48709 -0.00009 -0.00003 -0.00009 -0.00012 2.48697 R12 2.02846 0.00000 0.00000 0.00001 0.00000 2.02847 R13 2.02699 0.00001 0.00001 0.00002 0.00002 2.02701 R14 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R15 2.02839 -0.00001 0.00000 -0.00001 -0.00001 2.02837 A1 1.99510 0.00000 0.00002 -0.00006 -0.00004 1.99506 A2 2.21332 -0.00002 -0.00004 0.00001 -0.00003 2.21328 A3 2.07476 0.00002 0.00001 0.00006 0.00007 2.07484 A4 2.00987 -0.00004 -0.00004 -0.00010 -0.00014 2.00973 A5 1.89288 0.00001 0.00000 0.00001 0.00001 1.89289 A6 1.89881 0.00002 0.00001 0.00013 0.00014 1.89896 A7 1.90349 0.00001 0.00002 -0.00011 -0.00009 1.90340 A8 1.89554 0.00000 0.00005 -0.00008 -0.00003 1.89551 A9 1.85735 0.00000 -0.00005 0.00018 0.00012 1.85748 A10 1.93510 -0.00001 0.00010 -0.00014 -0.00004 1.93506 A11 1.91314 0.00000 0.00000 0.00001 0.00002 1.91316 A12 1.90270 0.00000 -0.00001 -0.00005 -0.00006 1.90264 A13 1.91775 0.00000 0.00003 -0.00006 -0.00003 1.91773 A14 1.91079 0.00000 -0.00009 0.00012 0.00003 1.91081 A15 1.88355 0.00000 -0.00004 0.00012 0.00009 1.88363 A16 2.01646 0.00001 -0.00003 0.00002 0.00000 2.01645 A17 2.17763 -0.00002 0.00004 -0.00011 -0.00007 2.17756 A18 2.08899 0.00002 -0.00001 0.00009 0.00008 2.08907 A19 2.11521 0.00001 0.00003 0.00001 0.00004 2.11525 A20 2.14365 -0.00002 -0.00001 -0.00008 -0.00008 2.14356 A21 2.02433 0.00001 -0.00002 0.00007 0.00005 2.02438 A22 2.12617 0.00000 0.00003 -0.00005 -0.00002 2.12615 A23 2.12675 0.00000 0.00000 -0.00001 -0.00002 2.12673 A24 2.03026 0.00001 -0.00002 0.00006 0.00003 2.03030 D1 -3.13938 0.00000 -0.00013 -0.00047 -0.00060 -3.13998 D2 -1.00158 -0.00001 -0.00012 -0.00068 -0.00080 -1.00239 D3 1.01184 0.00001 -0.00017 -0.00040 -0.00057 1.01127 D4 0.00426 0.00000 -0.00013 -0.00043 -0.00057 0.00369 D5 2.14205 -0.00001 -0.00013 -0.00064 -0.00077 2.14128 D6 -2.12771 0.00001 -0.00018 -0.00036 -0.00054 -2.12825 D7 3.14037 -0.00001 0.00000 -0.00025 -0.00024 3.14013 D8 -0.00101 0.00000 0.00004 0.00000 0.00004 -0.00097 D9 0.00090 -0.00001 0.00000 -0.00020 -0.00021 0.00069 D10 -3.14048 0.00000 0.00003 0.00005 0.00008 -3.14040 D11 3.11350 -0.00001 -0.00014 -0.00098 -0.00112 3.11238 D12 -1.04942 -0.00001 -0.00003 -0.00113 -0.00116 -1.05058 D13 1.00876 0.00000 -0.00008 -0.00101 -0.00108 1.00767 D14 0.98140 0.00000 -0.00013 -0.00083 -0.00097 0.98043 D15 3.10167 0.00000 -0.00003 -0.00099 -0.00101 3.10066 D16 -1.12333 0.00000 -0.00007 -0.00086 -0.00094 -1.12427 D17 -1.03596 -0.00001 -0.00011 -0.00094 -0.00105 -1.03701 D18 1.08431 -0.00001 0.00000 -0.00110 -0.00110 1.08321 D19 -3.14070 0.00000 -0.00005 -0.00097 -0.00102 3.14147 D20 -1.12808 0.00000 0.00012 0.00051 0.00062 -1.12746 D21 1.99774 0.00000 0.00016 0.00057 0.00073 1.99847 D22 3.03755 0.00000 0.00002 0.00062 0.00064 3.03819 D23 -0.11982 0.00000 0.00007 0.00069 0.00075 -0.11906 D24 0.97186 0.00000 0.00011 0.00043 0.00054 0.97239 D25 -2.18551 0.00000 0.00015 0.00050 0.00065 -2.18486 D26 0.01629 -0.00001 -0.00013 -0.00013 -0.00025 0.01604 D27 -3.12819 0.00000 -0.00007 0.00015 0.00007 -3.12811 D28 3.14150 -0.00001 -0.00008 -0.00006 -0.00014 3.14136 D29 -0.00298 0.00000 -0.00003 0.00021 0.00019 -0.00279 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003134 0.001800 NO RMS Displacement 0.000869 0.001200 YES Predicted change in Energy=-5.588966D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501891 -0.647298 -1.819496 2 6 0 1.322359 -0.757096 -0.552845 3 1 0 0.701516 0.236269 -2.401759 4 6 0 1.053195 -2.018102 0.295888 5 1 0 2.375992 -0.728038 -0.821479 6 1 0 1.137548 0.120042 0.061258 7 6 0 1.948837 -2.049938 1.510925 8 1 0 0.014053 -2.034674 0.603511 9 1 0 1.235896 -2.899241 -0.311882 10 1 0 3.002986 -2.136892 1.308433 11 6 0 -0.399899 -1.503367 -2.251880 12 1 0 -0.932831 -1.334142 -3.168163 13 1 0 -0.649134 -2.402259 -1.722309 14 6 0 1.528972 -1.963046 2.755171 15 1 0 0.485447 -1.874935 2.996162 16 1 0 2.209535 -1.978595 3.585059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513152 0.000000 3 H 1.076834 2.188768 0.000000 4 C 2.580288 1.543675 3.533152 0.000000 5 H 2.124809 1.087727 2.496206 2.159298 0.000000 6 H 2.128404 1.086576 2.504014 2.152632 1.741323 7 C 3.892654 2.514570 4.700176 1.509803 2.714772 8 H 2.834389 2.163569 3.829026 1.083846 3.052319 9 H 2.807652 2.157389 3.805860 1.085896 2.504722 10 H 4.272974 2.862289 4.969324 2.200237 2.629547 11 C 1.316448 2.531761 2.064439 2.977844 3.217569 12 H 2.085446 3.501251 2.392625 4.051142 4.101537 13 H 2.100998 2.821523 3.041009 2.668074 3.572940 14 C 4.869668 3.527035 5.667063 2.505488 3.877514 15 H 4.969701 3.813848 5.800123 2.763027 4.411793 16 H 5.822166 4.404701 6.559096 3.486736 4.583577 6 7 8 9 10 6 H 0.000000 7 C 2.732862 0.000000 8 H 2.489795 2.137059 0.000000 9 H 3.043842 2.133595 1.754514 0.000000 10 H 3.182617 1.076937 3.072634 2.515791 0.000000 11 C 3.217112 4.469229 2.933753 2.896184 4.965562 12 H 4.102472 5.541682 3.951312 3.912960 6.014564 13 H 3.568661 4.162618 2.446299 2.406165 4.753293 14 C 3.427774 1.316049 2.632441 3.220120 2.072677 15 H 3.608162 2.092383 2.443871 3.543379 3.042212 16 H 4.239175 2.091670 3.703094 4.120887 2.416123 11 12 13 14 15 11 C 0.000000 12 H 1.073419 0.000000 13 H 1.072647 1.819850 0.000000 14 C 5.385389 6.445299 4.998488 0.000000 15 H 5.335153 6.348455 4.881528 1.074609 0.000000 16 H 6.411306 7.476349 6.043147 1.073369 1.824835 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.998368 0.461500 -0.181660 2 6 0 0.531232 0.816508 -0.076255 3 1 0 2.638287 1.290807 -0.431311 4 6 0 -0.403755 -0.358040 0.283146 5 1 0 0.419381 1.600483 0.669416 6 1 0 0.205227 1.242477 -1.021198 7 6 0 -1.834097 0.110265 0.402807 8 1 0 -0.330208 -1.127334 -0.476787 9 1 0 -0.083621 -0.789009 1.227047 10 1 0 -2.029747 0.805097 1.202008 11 6 0 2.537261 -0.726349 -0.003777 12 1 0 3.595401 -0.877282 -0.102710 13 1 0 1.959788 -1.595312 0.245220 14 6 0 -2.813245 -0.256826 -0.396254 15 1 0 -2.656354 -0.947653 -1.204293 16 1 0 -3.812743 0.115370 -0.275438 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5506219 1.5418765 1.4520753 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3685580524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690970560 A.U. after 8 cycles Convg = 0.2495D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003928 0.000003223 0.000007654 2 6 0.000003329 0.000013043 -0.000016959 3 1 -0.000002136 -0.000000259 -0.000001297 4 6 -0.000002261 -0.000021145 0.000015503 5 1 0.000000344 -0.000001242 0.000003017 6 1 -0.000000382 -0.000005393 -0.000004189 7 6 -0.000002964 -0.000003633 -0.000002556 8 1 -0.000002139 0.000002554 -0.000007111 9 1 0.000006538 0.000003430 0.000005760 10 1 0.000000730 0.000001132 -0.000002029 11 6 -0.000002478 0.000008642 0.000003845 12 1 0.000006425 -0.000004440 -0.000000612 13 1 -0.000001222 0.000000673 0.000001322 14 6 0.000000720 0.000008822 -0.000004265 15 1 0.000000542 -0.000001076 0.000000882 16 1 -0.000001118 -0.000004329 0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021145 RMS 0.000006079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015597 RMS 0.000003641 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.18D-08 DEPred=-5.59D-08 R= 7.48D-01 Trust test= 7.48D-01 RLast= 3.94D-03 DXMaxT set to 7.93D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00348 0.01264 0.01725 Eigenvalues --- 0.02614 0.02681 0.02826 0.03738 0.03962 Eigenvalues --- 0.04434 0.05085 0.05298 0.08667 0.09484 Eigenvalues --- 0.12776 0.13191 0.15201 0.15882 0.15985 Eigenvalues --- 0.16007 0.16067 0.16733 0.20283 0.21931 Eigenvalues --- 0.22695 0.25468 0.27120 0.28549 0.33917 Eigenvalues --- 0.36779 0.37118 0.37186 0.37230 0.37230 Eigenvalues --- 0.37231 0.37256 0.37274 0.37355 0.38022 Eigenvalues --- 0.54564 0.65035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.01923093D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80670 0.18986 0.00478 -0.00067 -0.00067 Iteration 1 RMS(Cart)= 0.00044621 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85944 -0.00001 0.00001 -0.00004 -0.00003 2.85941 R2 2.03492 0.00000 -0.00001 0.00002 0.00001 2.03493 R3 2.48773 -0.00001 0.00001 -0.00004 -0.00002 2.48770 R4 2.91712 0.00002 -0.00005 0.00013 0.00009 2.91721 R5 2.05551 0.00000 0.00001 -0.00002 -0.00001 2.05550 R6 2.05333 -0.00001 0.00000 -0.00002 -0.00002 2.05331 R7 2.85311 -0.00001 -0.00001 -0.00002 -0.00002 2.85309 R8 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R9 2.05205 0.00000 0.00001 -0.00003 -0.00002 2.05203 R10 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R11 2.48697 0.00000 0.00002 -0.00004 -0.00002 2.48695 R12 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R13 2.02701 0.00000 0.00000 0.00001 0.00000 2.02701 R14 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R15 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 A1 1.99506 0.00000 0.00001 0.00001 0.00002 1.99508 A2 2.21328 0.00000 0.00000 -0.00003 -0.00002 2.21326 A3 2.07484 0.00000 -0.00002 0.00002 0.00000 2.07484 A4 2.00973 0.00000 0.00003 -0.00005 -0.00002 2.00971 A5 1.89289 0.00001 0.00000 0.00006 0.00006 1.89295 A6 1.89896 0.00000 -0.00003 0.00001 -0.00002 1.89894 A7 1.90340 0.00000 0.00002 -0.00004 -0.00002 1.90338 A8 1.89551 0.00000 0.00001 -0.00002 -0.00002 1.89549 A9 1.85748 0.00000 -0.00003 0.00005 0.00002 1.85750 A10 1.93506 0.00000 0.00001 -0.00003 -0.00002 1.93503 A11 1.91316 -0.00001 0.00000 -0.00003 -0.00003 1.91313 A12 1.90264 0.00000 0.00001 -0.00001 0.00000 1.90264 A13 1.91773 0.00001 0.00001 0.00003 0.00004 1.91777 A14 1.91081 0.00000 -0.00001 -0.00001 -0.00002 1.91079 A15 1.88363 0.00000 -0.00002 0.00005 0.00004 1.88367 A16 2.01645 0.00000 0.00000 -0.00001 -0.00001 2.01645 A17 2.17756 0.00000 0.00001 -0.00003 -0.00001 2.17754 A18 2.08907 0.00000 -0.00002 0.00004 0.00002 2.08909 A19 2.11525 0.00000 -0.00001 0.00002 0.00001 2.11526 A20 2.14356 0.00000 0.00002 -0.00003 -0.00002 2.14355 A21 2.02438 0.00000 -0.00001 0.00002 0.00000 2.02438 A22 2.12615 0.00000 0.00000 0.00000 0.00000 2.12615 A23 2.12673 0.00000 0.00000 0.00000 0.00000 2.12674 A24 2.03030 0.00000 -0.00001 0.00000 0.00000 2.03030 D1 -3.13998 0.00000 0.00012 0.00031 0.00043 -3.13955 D2 -1.00239 0.00000 0.00017 0.00027 0.00044 -1.00195 D3 1.01127 0.00000 0.00012 0.00036 0.00048 1.01175 D4 0.00369 0.00000 0.00012 0.00027 0.00038 0.00407 D5 2.14128 0.00000 0.00016 0.00023 0.00039 2.14167 D6 -2.12825 0.00000 0.00011 0.00032 0.00043 -2.12782 D7 3.14013 0.00001 0.00005 0.00013 0.00017 3.14030 D8 -0.00097 0.00000 -0.00001 0.00009 0.00008 -0.00089 D9 0.00069 0.00001 0.00004 0.00008 0.00012 0.00082 D10 -3.14040 0.00000 -0.00001 0.00004 0.00003 -3.14037 D11 3.11238 0.00000 0.00020 0.00030 0.00050 3.11288 D12 -1.05058 0.00001 0.00021 0.00031 0.00052 -1.05006 D13 1.00767 0.00001 0.00020 0.00035 0.00054 1.00822 D14 0.98043 0.00000 0.00017 0.00029 0.00045 0.98089 D15 3.10066 0.00000 0.00018 0.00029 0.00047 3.10113 D16 -1.12427 0.00000 0.00017 0.00033 0.00050 -1.12377 D17 -1.03701 0.00000 0.00019 0.00026 0.00045 -1.03656 D18 1.08321 0.00000 0.00020 0.00027 0.00047 1.08368 D19 3.14147 0.00000 0.00019 0.00031 0.00049 -3.14122 D20 -1.12746 0.00000 -0.00017 0.00002 -0.00016 -1.12761 D21 1.99847 0.00000 -0.00022 0.00007 -0.00015 1.99832 D22 3.03819 0.00000 -0.00018 0.00005 -0.00013 3.03806 D23 -0.11906 0.00000 -0.00022 0.00010 -0.00013 -0.11919 D24 0.97239 0.00000 -0.00016 -0.00003 -0.00019 0.97221 D25 -2.18486 0.00000 -0.00020 0.00002 -0.00018 -2.18504 D26 0.01604 0.00000 0.00006 -0.00005 0.00001 0.01605 D27 -3.12811 0.00000 0.00001 -0.00011 -0.00010 -3.12821 D28 3.14136 0.00000 0.00001 0.00000 0.00002 3.14138 D29 -0.00279 0.00000 -0.00004 -0.00006 -0.00009 -0.00288 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001538 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-9.997117D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5132 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0768 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3164 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5437 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5098 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0859 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(7,14) 1.316 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0726 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3087 -DE/DX = 0.0 ! ! A2 A(2,1,11) 126.8118 -DE/DX = 0.0 ! ! A3 A(3,1,11) 118.8794 -DE/DX = 0.0 ! ! A4 A(1,2,4) 115.1491 -DE/DX = 0.0 ! ! A5 A(1,2,5) 108.4547 -DE/DX = 0.0 ! ! A6 A(1,2,6) 108.8022 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.0571 -DE/DX = 0.0 ! ! A8 A(4,2,6) 108.6045 -DE/DX = 0.0 ! ! A9 A(5,2,6) 106.4255 -DE/DX = 0.0 ! ! A10 A(2,4,7) 110.8706 -DE/DX = 0.0 ! ! A11 A(2,4,8) 109.6161 -DE/DX = 0.0 ! ! A12 A(2,4,9) 109.0134 -DE/DX = 0.0 ! ! A13 A(7,4,8) 109.8778 -DE/DX = 0.0 ! ! A14 A(7,4,9) 109.4816 -DE/DX = 0.0 ! ! A15 A(8,4,9) 107.9242 -DE/DX = 0.0 ! ! A16 A(4,7,10) 115.5343 -DE/DX = 0.0 ! ! A17 A(4,7,14) 124.7648 -DE/DX = 0.0 ! ! A18 A(10,7,14) 119.6949 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.1947 -DE/DX = 0.0 ! ! A20 A(1,11,13) 122.8172 -DE/DX = 0.0 ! ! A21 A(12,11,13) 115.9882 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8194 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8529 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3276 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.9074 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -57.4325 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) 57.9414 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) 0.2114 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 122.6863 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -121.9398 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 179.9161 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -0.0554 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 0.0398 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -179.9318 -DE/DX = 0.0 ! ! D11 D(1,2,4,7) 178.3263 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) -60.194 -DE/DX = 0.0 ! ! D13 D(1,2,4,9) 57.7355 -DE/DX = 0.0 ! ! D14 D(5,2,4,7) 56.1748 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) 177.6545 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) -64.416 -DE/DX = 0.0 ! ! D17 D(6,2,4,7) -59.4163 -DE/DX = 0.0 ! ! D18 D(6,2,4,8) 62.0634 -DE/DX = 0.0 ! ! D19 D(6,2,4,9) -180.007 -DE/DX = 0.0 ! ! D20 D(2,4,7,10) -64.5986 -DE/DX = 0.0 ! ! D21 D(2,4,7,14) 114.5041 -DE/DX = 0.0 ! ! D22 D(8,4,7,10) 174.0756 -DE/DX = 0.0 ! ! D23 D(8,4,7,14) -6.8217 -DE/DX = 0.0 ! ! D24 D(9,4,7,10) 55.7141 -DE/DX = 0.0 ! ! D25 D(9,4,7,14) -125.1832 -DE/DX = 0.0 ! ! D26 D(4,7,14,15) 0.9188 -DE/DX = 0.0 ! ! D27 D(4,7,14,16) -179.2278 -DE/DX = 0.0 ! ! D28 D(10,7,14,15) 179.9867 -DE/DX = 0.0 ! ! D29 D(10,7,14,16) -0.1598 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501891 -0.647298 -1.819496 2 6 0 1.322359 -0.757096 -0.552845 3 1 0 0.701516 0.236269 -2.401759 4 6 0 1.053195 -2.018102 0.295888 5 1 0 2.375992 -0.728038 -0.821479 6 1 0 1.137548 0.120042 0.061258 7 6 0 1.948837 -2.049938 1.510925 8 1 0 0.014053 -2.034674 0.603511 9 1 0 1.235896 -2.899241 -0.311882 10 1 0 3.002986 -2.136892 1.308433 11 6 0 -0.399899 -1.503367 -2.251880 12 1 0 -0.932831 -1.334142 -3.168163 13 1 0 -0.649134 -2.402259 -1.722309 14 6 0 1.528972 -1.963046 2.755171 15 1 0 0.485447 -1.874935 2.996162 16 1 0 2.209535 -1.978595 3.585059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513152 0.000000 3 H 1.076834 2.188768 0.000000 4 C 2.580288 1.543675 3.533152 0.000000 5 H 2.124809 1.087727 2.496206 2.159298 0.000000 6 H 2.128404 1.086576 2.504014 2.152632 1.741323 7 C 3.892654 2.514570 4.700176 1.509803 2.714772 8 H 2.834389 2.163569 3.829026 1.083846 3.052319 9 H 2.807652 2.157389 3.805860 1.085896 2.504722 10 H 4.272974 2.862289 4.969324 2.200237 2.629547 11 C 1.316448 2.531761 2.064439 2.977844 3.217569 12 H 2.085446 3.501251 2.392625 4.051142 4.101537 13 H 2.100998 2.821523 3.041009 2.668074 3.572940 14 C 4.869668 3.527035 5.667063 2.505488 3.877514 15 H 4.969701 3.813848 5.800123 2.763027 4.411793 16 H 5.822166 4.404701 6.559096 3.486736 4.583577 6 7 8 9 10 6 H 0.000000 7 C 2.732862 0.000000 8 H 2.489795 2.137059 0.000000 9 H 3.043842 2.133595 1.754514 0.000000 10 H 3.182617 1.076937 3.072634 2.515791 0.000000 11 C 3.217112 4.469229 2.933753 2.896184 4.965562 12 H 4.102472 5.541682 3.951312 3.912960 6.014564 13 H 3.568661 4.162618 2.446299 2.406165 4.753293 14 C 3.427774 1.316049 2.632441 3.220120 2.072677 15 H 3.608162 2.092383 2.443871 3.543379 3.042212 16 H 4.239175 2.091670 3.703094 4.120887 2.416123 11 12 13 14 15 11 C 0.000000 12 H 1.073419 0.000000 13 H 1.072647 1.819850 0.000000 14 C 5.385389 6.445299 4.998488 0.000000 15 H 5.335153 6.348455 4.881528 1.074609 0.000000 16 H 6.411306 7.476349 6.043147 1.073369 1.824835 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.998368 0.461500 -0.181660 2 6 0 0.531232 0.816508 -0.076255 3 1 0 2.638287 1.290807 -0.431311 4 6 0 -0.403755 -0.358040 0.283146 5 1 0 0.419381 1.600483 0.669416 6 1 0 0.205227 1.242477 -1.021198 7 6 0 -1.834097 0.110265 0.402807 8 1 0 -0.330208 -1.127334 -0.476787 9 1 0 -0.083621 -0.789009 1.227047 10 1 0 -2.029747 0.805097 1.202008 11 6 0 2.537261 -0.726349 -0.003777 12 1 0 3.595401 -0.877282 -0.102710 13 1 0 1.959788 -1.595312 0.245220 14 6 0 -2.813245 -0.256826 -0.396254 15 1 0 -2.656354 -0.947653 -1.204293 16 1 0 -3.812743 0.115370 -0.275438 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5506219 1.5418765 1.4520753 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64112 -0.60019 Alpha occ. eigenvalues -- -0.59727 -0.56296 -0.50649 -0.50329 -0.48490 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31640 0.33333 0.34891 0.37020 0.37760 Alpha virt. eigenvalues -- 0.38550 0.40315 0.42083 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61152 0.87161 0.89735 0.92708 Alpha virt. eigenvalues -- 0.96656 0.97533 0.99314 1.03591 1.07128 Alpha virt. eigenvalues -- 1.07809 1.09914 1.11736 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17590 1.20393 1.29481 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39778 1.40968 1.43594 Alpha virt. eigenvalues -- 1.44922 1.49760 1.62181 1.63100 1.67514 Alpha virt. eigenvalues -- 1.73416 1.76181 1.99737 2.08582 2.22872 Alpha virt. eigenvalues -- 2.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243215 0.270213 0.403692 -0.065709 -0.048995 -0.046839 2 C 0.270213 5.454878 -0.041555 0.243060 0.384062 0.381415 3 H 0.403692 -0.041555 0.461662 0.002252 -0.000779 -0.000704 4 C -0.065709 0.243060 0.002252 5.442586 -0.044988 -0.043915 5 H -0.048995 0.384062 -0.000779 -0.044988 0.515703 -0.027954 6 H -0.046839 0.381415 -0.000704 -0.043915 -0.027954 0.503667 7 C 0.003911 -0.087230 -0.000037 0.281991 -0.000284 0.000278 8 H -0.000165 -0.042661 -0.000008 0.391871 0.003087 -0.002021 9 H 0.000399 -0.049090 -0.000012 0.385758 -0.001962 0.003378 10 H -0.000039 -0.000213 0.000000 -0.040221 0.001523 0.000202 11 C 0.546097 -0.070851 -0.044309 -0.004999 0.001087 0.000890 12 H -0.051178 0.002538 -0.002687 0.000052 -0.000052 -0.000050 13 H -0.051095 -0.002890 0.002226 0.000925 0.000055 0.000057 14 C -0.000027 0.000867 0.000000 -0.080881 0.000221 0.000935 15 H -0.000002 0.000070 0.000000 -0.001941 0.000004 0.000070 16 H 0.000001 -0.000070 0.000000 0.002644 0.000000 -0.000011 7 8 9 10 11 12 1 C 0.003911 -0.000165 0.000399 -0.000039 0.546097 -0.051178 2 C -0.087230 -0.042661 -0.049090 -0.000213 -0.070851 0.002538 3 H -0.000037 -0.000008 -0.000012 0.000000 -0.044309 -0.002687 4 C 0.281991 0.391871 0.385758 -0.040221 -0.004999 0.000052 5 H -0.000284 0.003087 -0.001962 0.001523 0.001087 -0.000052 6 H 0.000278 -0.002021 0.003378 0.000202 0.000890 -0.000050 7 C 5.262777 -0.048443 -0.046793 0.398012 -0.000019 0.000000 8 H -0.048443 0.492992 -0.024288 0.002179 0.000925 -0.000016 9 H -0.046793 -0.024288 0.505927 -0.000627 0.000793 -0.000017 10 H 0.398012 0.002179 -0.000627 0.459687 0.000000 0.000000 11 C -0.000019 0.000925 0.000793 0.000000 5.208908 0.397240 12 H 0.000000 -0.000016 -0.000017 0.000000 0.397240 0.465275 13 H 0.000034 0.000385 0.000508 0.000000 0.398956 -0.022204 14 C 0.545341 0.001750 0.001043 -0.041043 0.000000 0.000000 15 H -0.054688 0.002215 0.000060 0.002308 0.000000 0.000000 16 H -0.051233 0.000056 -0.000061 -0.002104 0.000000 0.000000 13 14 15 16 1 C -0.051095 -0.000027 -0.000002 0.000001 2 C -0.002890 0.000867 0.000070 -0.000070 3 H 0.002226 0.000000 0.000000 0.000000 4 C 0.000925 -0.080881 -0.001941 0.002644 5 H 0.000055 0.000221 0.000004 0.000000 6 H 0.000057 0.000935 0.000070 -0.000011 7 C 0.000034 0.545341 -0.054688 -0.051233 8 H 0.000385 0.001750 0.002215 0.000056 9 H 0.000508 0.001043 0.000060 -0.000061 10 H 0.000000 -0.041043 0.002308 -0.002104 11 C 0.398956 0.000000 0.000000 0.000000 12 H -0.022204 0.000000 0.000000 0.000000 13 H 0.464369 -0.000001 0.000000 0.000000 14 C -0.000001 5.196001 0.399758 0.395945 15 H 0.000000 0.399758 0.468383 -0.021590 16 H 0.000000 0.395945 -0.021590 0.466396 Mulliken atomic charges: 1 1 C -0.203477 2 C -0.442543 3 H 0.220259 4 C -0.468485 5 H 0.219273 6 H 0.230601 7 C -0.203616 8 H 0.222142 9 H 0.224984 10 H 0.220334 11 C -0.434718 12 H 0.211098 13 H 0.208674 14 C -0.419910 15 H 0.205354 16 H 0.210029 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016782 2 C 0.007332 4 C -0.021359 7 C 0.016719 11 C -0.014946 14 C -0.004527 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0281 Y= 0.2909 Z= 0.0433 Tot= 0.2954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4138 YY= -38.1422 ZZ= -40.2039 XY= -0.2805 XZ= -0.0042 YZ= 0.8473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5061 YY= 0.7778 ZZ= -1.2839 XY= -0.2805 XZ= -0.0042 YZ= 0.8473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5952 YYY= 0.0924 ZZZ= 0.7293 XYY= 4.5104 XXY= 2.5072 XXZ= -3.7575 XZZ= -4.2720 YZZ= 0.6308 YYZ= -0.0364 XYZ= -5.0306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0586 YYYY= -142.4289 ZZZZ= -81.5318 XXXY= -13.2904 XXXZ= 0.6351 YYYX= -0.3553 YYYZ= 1.4677 ZZZX= 1.0820 ZZZY= 1.8025 XXYY= -182.6260 XXZZ= -185.1301 YYZZ= -35.7171 XXYZ= 5.6832 YYXZ= 0.7694 ZZXY= 1.9124 N-N= 2.153685580524D+02 E-N=-9.689044742732D+02 KE= 2.312797173587D+02 1|1|UNPC-JAKE-PC|FOpt|RHF|3-21G|C6H10|JAKE|05-Feb-2014|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,1|C,0.501890974,-0.647298 3432,-1.8194958821|C,1.3223593775,-0.7570959569,-0.5528446841|H,0.7015 158174,0.2362687884,-2.401759274|C,1.0531946278,-2.0181019722,0.295887 8703|H,2.3759921489,-0.7280379241,-0.8214787932|H,1.1375482652,0.12004 1517,0.0612577841|C,1.9488371351,-2.0499377673,1.5109251324|H,0.014053 4142,-2.0346739998,0.6035114458|H,1.2358956749,-2.8992414627,-0.311882 1431|H,3.0029858218,-2.1368922079,1.3084331784|C,-0.3998985912,-1.5033 669761,-2.2518804482|H,-0.9328314224,-1.3341419464,-3.1681630626|H,-0. 6491336322,-2.4022592684,-1.7223090609|C,1.5289715767,-1.9630462551,2. 7551713491|H,0.4854465058,-1.8749350709,2.9961624738|H,2.2095345566,-1 .9785952244,3.5850590345||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6 909706|RMSD=2.495e-009|RMSF=6.079e-006|Dipole=0.0866078,0.0718024,-0.0 292|Quadrupole=0.6016967,-0.7941258,0.1924291,0.6712564,0.220381,-0.34 62847|PG=C01 [X(C6H10)]||@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 22:43:25 2014.